{
 "cells": [
  {
   "cell_type": "markdown",
   "id": "3b43b72c",
   "metadata": {},
   "source": [
    "## (Slightly More) Advanced Reaction Processing"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "0ce0fd08",
   "metadata": {},
   "source": [
    "### 0. Install the necessary Python libraries"
   ]
  },
  {
   "cell_type": "code",
   "id": "88f4fc71",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2025-05-05T22:13:53.069056Z",
     "start_time": "2025-05-05T22:13:53.067425Z"
    }
   },
   "source": [
    "import sys\n",
    "IN_COLAB = 'google.colab' in sys.modules\n",
    "if IN_COLAB:\n",
    "    !pip install pandas rdkit mols2grid"
   ],
   "outputs": [],
   "execution_count": 1
  },
  {
   "cell_type": "markdown",
   "id": "de2f1e78",
   "metadata": {},
   "source": [
    "### 1. Introduction\n",
    "In this notebook we'll explore a more complex reaction transform.  I'll go through my thought process and how I set up a reaction like this. The reaction we'll use is the Niementowski quinazoline synthesis.  This is tricky for a few reasons.  \n",
    "- It involves a ring closure.\n",
    "- The R3 substituent can be in a variety of positions.\n",
    "- We would like to enable the reaction to process any ring size for the R3 substituent."
   ]
  },
  {
   "cell_type": "markdown",
   "id": "4e500216",
   "metadata": {},
   "source": [
    "<img src=\"https://raw.githubusercontent.com/PatWalters/practical_cheminformatics_tutorials/main/reaction/images/quinaz_001.png\" alt=\"Drawing\" style=\"width: 600px;\"/>"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "e797a044",
   "metadata": {},
   "source": [
    "### 2. Defining the Reaction\n",
    "We begin by using the [Marvin JS Demo page](https://marvinjs-demo.chemaxon.com/latest/demo.html) to sketch an amide reaction. Notice that the R<sub>1</sub> and R<sub>2</sub> reagents are defined in a standard fashion, I've used a minimal representation for the R<sub>3</sub> aminobenzoic acid.  This way the pattern will match any ring size.  In addition, it will match when the ring is a heterocycle. There a couple of things to notice here. \n",
    "- The aromatic bond in the thirid reagent.  I do this to match aromatic rings. \n",
    "- The aromatic bonds in product.  \n",
    "- Only one ring in the product is specified.  The remaining ring will come from the R<sub>3</sub> reagent. \n",
    "\n",
    "In MarvinJS, you can make a bond aromatic by holding the mouse over a bond and typing the number \"4\". "
   ]
  },
  {
   "cell_type": "markdown",
   "id": "99c6be52",
   "metadata": {},
   "source": [
    "<img src=\"https://raw.githubusercontent.com/PatWalters/practical_cheminformatics_tutorials/main/reaction/images/quinaz_002.png\" alt=\"Drawing\" style=\"width: 600px;\"/>"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "69dafcb6",
   "metadata": {},
   "source": [
    "### 3. Specifing Hydrogen Counts\n",
    "First, we need to set the number of allowed hydrogens on each of the reactant hetero atoms.  This will enable us to match primary amines and not secondary amines.  It will also allow us to match carboxylic acids and not esters.  To set the number of hydrogens, right click on an atom and select \"Atom Properties\". Try this with the nitrogen in the amine reagent on the left. When a dialog like the one below pops up, do the following.\n",
    "1. Click on the \"Advanced Tab\" \n",
    "2. Click the lock to the right of the first field labeled \"Total H (H)\"\n",
    "3. Fill in \"2\" in that field\n",
    "4. Click \"OK\". "
   ]
  },
  {
   "cell_type": "markdown",
   "id": "c51abdc9",
   "metadata": {},
   "source": [
    "<img src=\"https://raw.githubusercontent.com/PatWalters/practical_cheminformatics_tutorials/main/reaction/images/quinaz_003.png\" alt=\"Drawing\" style=\"width: 300px;\"/>"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "d63479b3",
   "metadata": {},
   "source": [
    "Repeat this process for the other amine, then set the number of hydrogens to \"1\" for the two acids in the reagents.  After that, your Marvin JS window should look like the figure below. Note the **(H2)** labels on the reagent nitrogens and the **(H1)** labels on the reagent acid oxygens."
   ]
  },
  {
   "cell_type": "markdown",
   "id": "492328b6",
   "metadata": {},
   "source": [
    "<img src=\"https://raw.githubusercontent.com/PatWalters/practical_cheminformatics_tutorials/main/reaction/images/quinaz_005.png\" alt=\"Drawing\" style=\"width: 600px;\"/>"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "931bed5b",
   "metadata": {},
   "source": [
    "### 4. Atom Mapping the Reaction\n",
    "\n",
    "In the previous notebook, we used the automapper tool to map the reaction. In this case, we want to be more selective, so we'll manually map the atoms.  To do this, we first selection the reaction arrow tool and drag an arrow from the reactant atom to the corresponding product atom.  For example, draw an arrow from the reactant atom labeled **\\[1\\]** in the figure below to the corresponding product atom labeled **\\[1\\]**."
   ]
  },
  {
   "cell_type": "markdown",
   "id": "8e800fec",
   "metadata": {},
   "source": [
    "<img src=\"https://raw.githubusercontent.com/PatWalters/practical_cheminformatics_tutorials/main/reaction/images/quinaz_006.png\" alt=\"Drawing\" style=\"width: 600px;\"/>"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "703ac7ff",
   "metadata": {},
   "source": [
    "In a similar fashion we can map the amine nitrogen to the corresponding product atom. "
   ]
  },
  {
   "cell_type": "markdown",
   "id": "5521bff5",
   "metadata": {},
   "source": [
    "<img src=\"https://raw.githubusercontent.com/PatWalters/practical_cheminformatics_tutorials/main/reaction/images/quinaz_007.png\" alt=\"Drawing\" style=\"width: 600px;\"/>"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "807de8c8",
   "metadata": {},
   "source": [
    "Now let's map the carboxylic acid.  Note that we don't map either of the oxygens because those atoms don't appear in the product. "
   ]
  },
  {
   "cell_type": "markdown",
   "id": "13ad2e80",
   "metadata": {},
   "source": [
    "<img src=\"https://raw.githubusercontent.com/PatWalters/practical_cheminformatics_tutorials/main/reaction/images/quinaz_009.png\" alt=\"Drawing\" style=\"width: 600px;\"/>"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "d02872b4",
   "metadata": {},
   "source": [
    "Next, map the aminobenzoic acid. Note that we don't map the hydroxl group on the acid because it isn't in the product. "
   ]
  },
  {
   "cell_type": "markdown",
   "id": "079dc8d4",
   "metadata": {},
   "source": [
    "<img src=\"https://raw.githubusercontent.com/PatWalters/practical_cheminformatics_tutorials/main/reaction/images/quinaz_010.png\" alt=\"Drawing\" style=\"width: 600px;\"/>"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "d0ba9ad4",
   "metadata": {},
   "source": [
    "Finally, we need to copy the reaction as a reaction SMARTS the RDKit can use.  To do that, we first click on the \"Export\" icon. "
   ]
  },
  {
   "cell_type": "markdown",
   "id": "c7e46916",
   "metadata": {},
   "source": [
    "<img src=\"https://raw.githubusercontent.com/PatWalters/practical_cheminformatics_tutorials/main/reaction/images/quinaz_011.png\" alt=\"Drawing\" style=\"width: 600px;\"/>"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "a8336841",
   "metadata": {},
   "source": [
    "After clicking on the \"Export\" icon, a dialog like the one below will pop up.  Change the \"Format\" menu to \"SMARTS\" and copy the resulting reaction SMARTS to the clipboard. "
   ]
  },
  {
   "cell_type": "markdown",
   "id": "4d450149",
   "metadata": {},
   "source": [
    "<img src=\"https://raw.githubusercontent.com/PatWalters/practical_cheminformatics_tutorials/main/reaction/images/quinaz_012.png\" alt=\"Drawing\" style=\"width: 400px;\"/>"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "6cab3b9c",
   "metadata": {},
   "source": [
    "Now it's time to write some code. Let's import the necessary Python libraries. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "e29166bc",
   "metadata": {},
   "outputs": [],
   "source": [
    "from rdkit import Chem\n",
    "from rdkit.Chem import AllChem\n",
    "import pandas as pd\n",
    "import mols2grid\n",
    "from itertools import product"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "86bffd9c",
   "metadata": {},
   "source": [
    "### 5. Convert the Reaction SMARTS to an RDKit ReactionMol\n",
    "The SMARTS below is the one we copied from the \"Export dialog\""
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "2840120d",
   "metadata": {},
   "outputs": [],
   "source": [
    "rxn_smarts = \"[#6:1]-[#7H2:2].[#6:4]-[#6:3](-[#8H1])=O.[#7H2:5]-[c:6]:[c:7]-[#6:8](-[#8H1])=[O:9]>>[#6:4]-[c:3]1[n:5][c:6][c:7][c:8](=[O:9])[n:2]1-[#6:1]\""
   ]
  },
  {
   "cell_type": "markdown",
   "id": "74f5d505",
   "metadata": {},
   "source": [
    "Convert the SMARTS to an RDKit ReactionMol."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "c33fc02a",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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gABcuwLhx9R0GDQIWq34z/KtXcPMmHDgAhEDv3hAcDH5+Mowdofaqrq6uuLhYBdfUyz1MZVBLaDSIiAA/P/j6a1iyBPT04O1bIASWLIGdO2UdXDvy2Wdw/ToQAmVloKVVn7VQX3boALNnw+zZ9T3d3eHff4EQ0ZueEEJiYmBg4OrqymQyZR0IagGmMqgVNDXhzBnYuhViYqCiAvT0wNVVdB0U9NEIgexsqKuD7t3rWx4/hqFDYeBAuHtXRH/MYxCSsLS0tCtXrvTq1evzzz+XdSyoOZjKoFbIyIC3b8HSEqZPr2/JzYVHj8DUFExMZBpZO3LpEowbB59/Dleu1LcYG0NtLQjUHkUISRNuxlYUuOwXtcLGjeDsDJcvN7QcPw7OzhAcLLuY2h0rKwCAtLSGFhMTUFODggKoqJBVUAh9ynAztqLAVAYh+WBpCUpK8OoVsNn1LTQaWFoCAA7MICQTuBlbUWAqg5B8UFEBU1PgcOD164ZGat0MpjIIyQJuxlYUmMogJDeoxEVwjqlxC0JIMlRVVc3NzdWok84A4L/N2BWKM8ObkpISFxdXI1BsU0dHx8zMTKFPxGwNTGUQkhuNl8tQLTgqg5Dk1dbWZmVlCeYBxsbGXl5effv2lWFUH6SgoCA7O5vNn6QGKC8vf/36NYfDkWFUUtDOMzWEFEnj6aTGyQ1CCDXBxcWFx+MpKyvLOhBpw1EZhORG48QF18oghFrt9OnTP/3009u3b2UdiLThqAxCcqNx4mJiAhoa9fuxtbRkFRdCSCH4+vrKOgTZwFEZhOSGhYWI/dgWFgA4MIMQatmVK1dCQ0PLyspkHYi0YSqDkNzg78fOympoxOUyCKHWsbOzc3Z2VldXl3Ug0oapDELypPEcU/fuRFv7XU6OrCJCCCmKqqqqiooKLpcr60CkDVMZhOQIq3fvahubvNxcfstpa2v6u3dLnj2TYVQIIYXQeDP2JwKX/SIkRw6YmS1LSVmckLDvv5YulpYAkI5rZRBCLcHN2Ag1qVpTk9OlSy2TyW+pUVXldOlSraoqw6jape7duwNAmsDKmMYtCCEk0ie7GRtTGTGj0Wg0Gk3WUYjZgspKZnZ2uMCg5c7aWmZ29rbaWhlG9UEU5fdiZWUF7ycuxsbGGhoaeBAMQqhFvr6+q1atMjAwkHUg0oYTTAjJEQsLCyUlpczMTDabzWQyAYBGo1lYWDx79uzly5cDBgyQdYAfhsPhxMbGZmVlqaqqDhgwwMzMrKmeb968efToUXV1dbdu3RwcHBQi70RI3ly5cqW0tNTb21tXV1fWsUgVjsogJEdUVFS6dOnC4XAyMzP5jdQck8Itl/n999/Nzc0HDRr05ZdfTpgwoWvXrrNmzaptNJLHZrMXLVpkbGw8duzY2bNnOzk5zZkzRyYBI6TocDP2B8vNzV23bt3IkSMdHBzGjRv3yy+/iNwAxmKxQkNDJ0yYcPHixTbE+QHS02HKFFi6VLh95kw4cUJE/2fPICAAXF3BywvWrIHiYinEiFCTGicuirhc5urVq1OnTjUyMnrw4AGXy62urj5+/Pi1a9cePXok1HPJkiVBQUGbN28uKCioqanJyspav369TGJGn44bN27MmTPH1dV18ODB8+fPf/r0KQDo6+tbWVnp6+tTfVgsVlBQkLe3t4uLy8yZM6Ojo2UacgsqKip279799ddfT5s2zdvbe8eOHVVVVQBgbGxsZWWlqalJdSsuLl63bt2oUaNcXV39/PwSEhJkGrX4kI/y999/a2lpaWhoTJkyZdmyZd7e3kpKSp6enmw2m9+nurp669atJiYmdDodAH788cePe6wP9egRASAA5Ndf32tXUyOLFwt3vnCBqKgQOzvy/fdkzhyirEysrcm7dx//6G35qcqtr776CgBOnDjBb9mwYQMArF27VnZBfRgF+r0sWLAAAPbt28dvOXr0KAB89dVXsgvqw/B4vJ49exoYGBQXFwu2V1VVCfV8+fIljUabOXOmFKNDnzQej0dV9+/Ro8eCBQsWLVrUo0cPBoMRHh4u2K2urm7o0KH6+vrz589fvny5vb09ABw9elRWYTcvNTXVzMxMSUlp9OjRy5Ytmzp1qoaGho2Nzdu3bwW7lZaWWllZdezYcfXq1Tt27LC3t2cymbdv35ZV2GL0MWtlSktLp06dqqure/v27W7dulGNt27dysjIYDAa7pDBYMTHx69fv37UqFHNzJFLiLk5LF0KXl7Q/IxhRAR4ecG5c0AF7uoKvr5w7hx8qgdZINmjVv42HpVRoAmm1NTU5OTkb7/9Vk9PT7CdGveuqalJTEzs0qVL586dL168SAgJCAiQUaTok3P06NFffvklICBg//79SkpKAMDhcLZs2eLk5CTYLTExsaCgIDY2lnqN43A4/fr127Fjx7x582QTd9MIIdOnTy8qKrp169bgwYOpxvT09PDwcKF/wAsXLqSnp1++fHn06NEAsGDBAlNT059++mnIkCEyiFusPmaCKTQ0tKioaNeuXfw8BgCGDRsmdJAVk8kMDw/38/MzNDRsa5gfbvVqqKiA1atb6BYSAn/8AfwEbMwYAIDERMnGhlAz2sF+7OTkZADo0aOHyKtpaWkODg6nTp0CgGfPngEAk8mcPXu2nZ1d//79N23axGKxpBktamz79u3x8fGyjkIi9u7da2xsvGfPHiqPAQAGg7Fu3bquXbsKduvfv39ycjL/NY7BYJiZmRUVFUk52ta4e/fuP//889133/HzGACwsrJas2YNNSXC9+bNGwDo1KkT9aWGhoaenl5xu1hU8TGpzN27dwHAy8tL5NXDhw/PnDmzTUGJg4kJrFwJwcEQEyN86fJlmDkT+IXgBX/XlZUAAFgtBclQ4/3YRkZGGhoab968UZT92BUVFQDQuXNnkVdNTEz27dvn7u4OAGVlZTQazdPTk8fj+fj49OrVa926dT4+PlINF70vJiZm1apV9vb2s2bNKiwslHU44lRUVJScnOzm5qaiotL4KpfLnTlz5rFjx6gvBbfRxcTE3Lx5c+rUqVIK9EM0/4r8999/z5w5kxrTdXNzo9Pp/v7+1NqgyMjIjIyM9rHK/mNSmdzcXD09PS0tLZFXHzx4EBYW1vw92NnZabTa4MFvNDSglR8HDjQ8yvffQ9eusGABcDjvPXpSEoSFgcgXhT/+AAD4/PMP+nkgJE78/dj8wQkajWapUDV/qTWG1FvAxvT19RcvXkxtLNfQ0KDRaA8fPjx16tTy5cvDwsLmz59/9uzZ1NRUqUaMBPTs2XPFihVMJvP06dNWVlaBgYF1dXWyDko8cnNzAcDc3FzkVR6PFxYW9vDhQ8FGLy+v/v37u7i4zJ07d9++fSJvKFvNf1OpqalhYWHUeNLAgQMPHz6ckJDQr18/BweH8ePH796927ddLKf4mFSGx+MxBQq/Cjl16hT5b5VlU6o/RF0drboaWvkhePSEmhrs3w/x8XDw4HuPvmIFEAK9ewtH9fo1bNkCX3wBLi4t/ARoTWtlByQJ7eP3oqysbGZmxuVyswTOx+7Zs6elpSU12iH/qKml1iReJiYmPB6Pv2cEAIYOHQoAL168kFx40tfMH54c6tChw/bt26n0pbKycsOGDdT7/naAem0SXNMpiMlkEkL4ozIUNzc3Dw+P/v37h4aGXr16VegmPB5PQqG2HhVDU99UQEAAIcTZ2RkAiouLjx492rt37/3792tra9fW1u7cufPOnTtSDVcyPmbZr4GBwaNHj2pra1U/dibm2bNnrf8LoNFUW0qNGqiowL//Nnz5+ecwfjysWwfTprVww/x8GDkSOnV6b1wHIZkYNmxY9+7dBZeMhIeHyzCeD2VjY2NpaRkeHh4YGKihodFMz549ewLA/fv3x40bR7VQCZxMFtihdo9aJpKdnd36myxfvhwACCGenp5z5szx8PDg/0m/efMmJyenY8eO0t/XIoj6pl6/ft3if823336bnJycnp7euXPnRYsWJSQkTJgwYdKkSZmZmc3/n8q/jxmVcXBwIIQ0rg/Rempqaq2fYFJXV2r9BFPjxHTfPuByYePG5uJ5+hQGDwYWC6KioIn5/fc0syWslR2QJCj674XNZj98+PD8+fMzZsz4/fffezceOQQAgPLy8rt37166dEluhy7odPqmTZtycnLGjx//6tUrqrGwsPDgwYOEkLy8vEWLFv39998AMG7cOH19/R9//PH169cA8OTJk127dvXs2dPe3r6mpiYkJKSmpkaW34mYNPOHJ4dKS0tXrlxJrSbR1dXdtm2bq6urrH+E4mFiYmJsbCw0hdQaNBpt1KhRZWVlglOfVEpUV1cXFxcnw8Wzjo6OANCab+rWrVsODg78RWx2dnbffPMNtX5IsiFKwUf8oWdmZqqoqDg7O1dXVze+yuVyBavLEEKoN5dSritz+XJDy9athMEgSkr1dWV4PCIYYGgoUVcnQ4aQwkIxPPpH/1TlGdaVkYJDhw4JzrOoqalt2bKlcbfDhw9raWkpKyt36NABANzd3UtKSqQfbWscOnSIWjRjZmZmamoKAB07dszMzKSWHO7YsYPqdu3aNR0dHQAwMDCg0WjdunVLTEwkhJw8eRIAtLW1/f394+PjZfqtfFoePHhAo9HodLqPj09BQYGswxGztWvXAsDhw4dFXmWz2VwulxBSU1Nz+PBh6nPK3LlzaTTa69evBfsXFhbeu3cvKSnp+fPnz549q62tlWjwItXV1VEpWl5eXuOrPB6P/4psa2vbpUsXwSCpKlavXr2ivnzx4kVdXZ3kQxa/j3xyP3DgAI1Go6bcrl69euzYsS+++GLBggWEEGr7EtUtJiYmODj40KFDAPD5558HBwdHRESILfYmNE5l6upIz54EoD6V2baNAJBnzwghZMECAkC6diUHD5Lg4PqPP/74+EeX/5fMVsrJyTly5Mjy5ctXrVo1YsQITU3N0NBQ/tVt27Zpampu2rTp8ePH//vf/1atWnXkyJGysjIZBtw8Of+97N+/HwA8PDyePHlSV1f3+vXr1atX6+vrv3z5UrDb8+fPlZSUpk+fTr2LiIqKUlZW9vX1lVHULSspKTl37tzu3buDg4Nv3LhBPYdyudzy8nLBZ8yioqKwsLA9e/b8+eef/OfZK1euUBP8lEGDBp08eVLk2yckdtu2bYuLi5N1FBJRXV3t4OBAJWrh4eF//vnnli1bevXqFRcXRy0Pov6hbty4QdV9PXv27JUrV7777js6nf7FF1+IvM/09PT79++npaU9efJE7NHm5uYmJSU13y0yMlJVVdXIyGjLli2XL18+ffq0n5+fu7s7IeTgwYMA8ODBA0JIcHAwAIwaNerGjRsxMTEbN25kMBiTJ0+m7qSurs7a2trKyurs2bPi/S6k4OOf3K9fv+7m5kbVvDIwMHB3dz9//jwh5MiRI7Nnz6b6bN682eJ948ePF0/gTYuPJxYWJDr6vca//yYWFmTDBkIIuXqVzJ5NcnIIIcTSklhYCH+MGfPxjy7nL5mt9NNPP6moqDCZzH79+vXp04dOp1taWr548UKwD5fL9fPzo9FodnZ2Li4uqqqqenp6T58+lVXMzZPn38u7d++0tbXt7OyE3g81Tg2PHz8OALdu3eK3ODo62tjYSCNKGUlKSlq5ciW/0peOjg4O0qA2qqysXLdunbW1NZ1OV1ZWtrCwWLBgQWZmJofDmT179i+//EJ1i46OdnV1pZbTGhoarlixoplMmsViJSQkCI7itBGXyy0sLExNTb1161ZUVBSPx2u+f1xc3KRJk6hTJHV1dR0dHQ8ePMjj8aKjo2fPnp2enk51O3funIODA7XO1djYePXq1TU1NdSlly9f9urVi/pH8/DweP78ubi+FykQw5M7h8Np+520G/L8ktlKv//+OwCMHDmy8L8pt7S0tGHDht29e1ew27Vr11RVVflFrzMyMnR1dT08PKQdbuvI8+/l/PnzzYx4l5eXP3/+vKKighBy6dIlAFixYgV1qba2tnPnzt7e3tLHyggAABrKSURBVNKLVUYqKyuPHz8uWI/VzW1ESAjvvydhhJpTWFg4f/785ORkoXYul9tiisDj8YQO3CguLr548WJlZaWYo3z/IdLT0x89enTt2rXU1FSRQb59+/bevXuN21v5iiwyLWOz2cHBwdQ6YgaD4e/v/+bNmw8NXibk9MldccnzS2Yr2dradurUqby8vMWeOdTQ1n8GDx5sbm4uqbDaRp5/L5s3bwaApk5COXPmDABcvnyZEMJisagS48OHDw8PD58+fXrXrl3T0tKkG29rFRcXb9u2Tbz3yR+kcXGZBUB0dIi/P2lqKLCkhDSe86yoICL/tKuqSEnJex+KuWYAvYfFYu3evZsaqxjTlvF2AdTWvK1bt96/f18S7+TfvXuXmJj4119//fvvvyIX39TU1ERGRv7vf/8LDAzMzMwUewAlJSWLFy+mhqM6dOiwbds2+V9AI6dP7opLnl8yW4OqtjR37lyRV6urq4OCgmJiYhpfys7O1tLSmjZtmoQD/Ejy/HtZuXIlAAjN3/ElJSVt3bqVPz58/vx5BoNhYmJCfUeLFy+Wz+UjDx8+pLZ3/vzzz2K/88rKylOn8hwd6w+OBSCDB5NTp4jQII2KCqHRiNAbVw8P0r+/iPucOrXh3qiP69fFHjiSqsjISP42wBEjRohrxqS4uPjs2bOBgYGBgYE///wztUpdvBISEoqKihq383i8+Pj4nTt3BgYGbtiwISIiQiyDQyLnxZ49e0aV5AaAdaNHk8jItj+Q5Mjpk7vikueXzNagyiWJ3DtDCCkoKACAZcuW8Vvq6uq2bNny9ddfd+zY0cPDQ+ggVvkhz7+XjRs3AoDIsWIhV65codPp1FBHXFwctVbJ3d29xUFyKfvpp5+ow1+YTOYfbVlF35LERLJyJdHTq08+hAZpVFQIALG1JSxWw02aSmWGDCGDB5MnTxo+JDmBgCTrxYsX3t7e1H+9tbX1pUuXxP4Q6enpBw4coBKay5cvS2Ei5tWrV2fOnKEe8cSJE/n5+WK5Wx6P5+bmtnjxYpH7Ni5evNije/fK3r0JABkxgrS0AFlW5PTJXXHJ80tma0RGRgIAVf+jMRaLde/ePf7OPUJIdXX1iBEjPvvsM1VV1ZEjR2ZlZUkp0A8kz78XqvxdSEhIiz2HDx9uYmIi+BZqzZo1APDo0SNJBvgBuFwu/ywYAwMDSYx+N1ZRQY4eJQ4ODQMqnp6ExyMqKmT8eMJgkO3bGzo3lcpYWZEmxiKRImlcFEdyG6S5XO6TJ0/279+/devWjRs3Xrp0SWhVjbiUl5dHREQEBgYeOHBgz5498fHxYnz3EhMTQ73xMDQ0PH78eOMRGk5tLdm2jWhpEQCiokJWriTv3onr0cXlY0rkoWZQP1ZZR/HxqAofeXl5Iq8ymUwXFxfBI2TV1NQiIyMfPHiQlpaWlJRE7VCTTqgfRJ5/L9ThdlQZleYVFRVpamoKnnZrYWEBAGVlZZILr/UqKirGjBlz7do1AHB1dc3Ly2vqXBjx0tSEefPg8WNITISVK6FDBzA0BOosChsbmDsXNmyAzEzhW3G58O5dw1En+flgZCSFYJGk8Hi8U6dO9ejRY/v27Ww228fHJyUlhZ/WSAKdTre3t587d66dnR0A/PPPPwcOHIiNjRXjaQYsFis6Onr//v0JCQlMJpMqate3b1+a+M5acXZ2jo2NdXV1LSgomDt3roODg9A5FUoqKrByJWRkwOLFwOHA9u1gYVFffFZ+yCyJQnKpsrKSwWCMGzfuI277/fffA4DQWmDUGitWrACAgIAA/mrrnJyc8PBwQkh8fPz3339Pbb5YsGABjUbjV30oLy93cnLS1NQsKSmpqam5ePGiDLcTJicnU6cQaGlpbdq0SVZhEEIqKkhuLiGEqKiQH34gb9+SDh0If5sXf1Tm/n0CQA4dIoSQ8nICQMaNI9OnkxEjyPz5TS4lRvLp5s2bffv2pV7Uhg4dKv3t+oWFhSEhIdTsT1BQkFCd2I9TU1Oze/du6j4jIiLeSXgs5OLFi/y3qd7e3oKj7w3++YcMHlw/+DlgALlzR6IhtR6mMkjYuHHjlJWVExISmu/G4/GeUXUG//P1118DgLhmcD8pbDZ70aJFdDpdRUXF1tbW3NycTqebm5uzWCzBHUzFxcXUDqa+ffu6ubnp6+traWlR9ZxCQ0MBwMjIaOXKlaKfgyRp79691CLffv36CZX1kyEqlSGEHDxIAOpLX/JTmYwMsnAhoSoMlJSQwYPJxIlk/XqydCkxMSHKyrjsVzFkZ2f7+PhQoxSmpqYhISEyXDr24sWLffv2Xbx4UVx3+Mcffxw5ckSoxLDkVFVVrVu3Tk1NDQDU1dVPbN9OGk+Z8XgkLIyYmhIA0rMnEV8pnbbAVAYJe/Hihba2tqGhYUhISH5+/ps3b6Kjo+fMmVNSUlJSUuLk5ETtSTl16hSDwdi5c2dBQUF5eXlYWJiqqurQoUNlHb4Ce/nyZXBw8IYNG/bv33/jxg0Wi0UIqampyc/PF5zvv3Pnzr59+9auXXvs2DF+7Z+zZ89aW1tT76iUlJTGjBlz6dIlKQzS1NTU8Gvyzpw5U0JrBT4OP5XhcsnAgcTMjFRXN7lWRlBxMTExIba2Uojx05WSkhIREfHbb7/FxcW1mHzk5+dHRkZGRkZSBZYoVVVV69evp6q9qaurr1+/Xh5283E4nNra2ro6EhlJGq9hu3+/yQG/jAxy4QK5dIkILjisq6uTfmaWk5NDZYd5Tk7ExISEhJDGMVRWkrVrG/L96mpy8yYJDycXLpAWV0xmZ5OICBIRQcQ3hI+pDBIhPj5+0KBBghORDg4OSUlJRUVFVlZW1A4aDoezatUqwdPR3d3dRR4Cgpp3//79WbNmiSXtePLkib+/P/WmCgCMjY1XrlwpubW3iYmJ1FFQADBlyhQJPcpH46cyhJDHjwmdTjZsaFUqQwiZPZvQaEQOXhnboZSUFMEjKQBgwIABqampTfXn8XhDhw5VUlICAGokmMfjnT17ljqPmkajTZ48WToLzFsvP58AEDqdPHz4Xru1NZkwQbhzVRWZMYPQ6fVnBdJoJCBARPIgZU/v3SMDBtTPJbm6kn/+abLrvn1ER4cAEA0NQqMRADJ6NBF5ehePR77/nigp1d8tg1Ffg7/NMJVBhBDC4XCOHz8uVKIgOzv79u3bDx8+bOZIuYqKinv37v3999+CTyW5ubm//fabBMNtRw4cOKCsrAwAwcHB4rrP0tLS4OBgfkUNOp0+YsSIs2fPimX+no8alqMGgY4cOSLGexYXwVSGEBIQQDQ1SZ8+rUplJk4kKipyMnberhQWFhoaGnbo0CE0NLSqqorD4dy+fbtnz57r169v6ibBwcF0Op06+JBKZfhr5B0dHUWWuZI5KpVhMIi9PRF8kyIylVmwgGhokPBwwuGQqioydy4BIAJH3skOl0tCQkjnzvV5mY+PiATlp58IAPHxIdRLQHU1OXWKaGmRXr1ETE4dPkwAyKJF5N078uYN8fUlAOTChbZHiqkMalgxJ66TrmfNmiXPzzJyoqamxtfXl3pG9vf3ZwkWPxGT1gzSsNnsgoKC4uLiD7pn6kBZANDR0WlxWZWsCKUyJSXEwIAA1Kcy+flk3z5CxX77Npk+nfArg9y8SZSVydSpUo/4E7B06VIAuP7+QqRm6rzl5eV16NBh0aJFp06d4qcydXV1Q4cOPXnypLxVVOKjUpm5cwmNRvbta2gXmcq8ekWiohq+fPeO0Olk3jxpxNkqlZVk/fr6Mk0aGmT9esKf7y4pIerqZNQo4UGkiAgCQHbtEr4re3tibt6Q3NXUEH194unZ9hgxlfmkZWRkTJo0iXqd69q1K7WAtO2OHj1qYGBAjQf4+fnx13MgvqysLAcHBwDQ1NSkdipJTklJieAgDf8wgVevXn355ZeamppUe7du3RqfAzVhwgSROx+ZTCYA2Nvb18jxMUhCqQwh5MSJhlRGcAfTn38SXV2iokIGDSL29oROJwMGEHkt96jYLC0tra2tm7r67NkzoZOSJkyYYGhoWFpaKpjKyD8qlTl0iMyaRbS0GtaE8FOZ4mISGyv6DA1CiIYG+ahdpJL04gUZPbp+YsjFpb7x9GkCQBovc+bxiJkZcXIihJD8fBIbW1+Ku3NnMmLEez3HjCHa2m2fTsNU5hMl6RVzFRUV69evpyo6aGpqrl+/XnKFqhTO1atXqaOeu3fvLrWnZh6PFxkZOXXqVGq6MCMjw8DAQEdHZ+PGjdHR0VevXvX19aXRaELp7P3798++z9ra2sbG5tChQ5LOwNpu504icIg4IYTweOTnn8mJE4QQUllJYmMbRmKKi8mRI2TxYvLdd+T334lY5+JQvdraWhqN1sxZSJaWls7Ozvwvz507BwDnzp0jhChoKpObS7S0yBdf1LfzU5mwMAJArl4VcdukJAJAxDRELm5RUcTWlvAnlFeuJAAkJUVETw8Poq5OCCGbNxOA+jLBzs7E0LBh4onLJePGEYC219zDVOaTI80Vc6mpqZMnT6bex3fv3p1fEOWTxePxtm3bRtW48/b2Li0tlVUkY8eOZTAYD99flCj0ZWMpKSl0Ol2My3rQJ6WoqAgA5jU9d3Ly5En+MruysjITE5NRo0ZRXypoKkMI2b2bAJArVwgRSGVSUsjevUTkU++MGURLi8jvDgoWq2GGaOFCAkBEPo/5+BAAwmaT2Fiydy8pKSGEkLNn6xcRHz9Odu8mgwbVLwH+wAnuxjCV+bTExsa6uLhQuYW9vX1rzv1pu6tXr9rY2ACAspJSmY8PeX8A+RNSWnpl4UJqnezmzZtlOM1fXFxMp9O/4L9VbDU/P79OnTrJw5ZXpIhqamoAoJUVOH19fdXV1fllihQ3lWGzSd++xNKS1NaKXisj6NAhAkD275dOmG1GjcqIPAp35Eiipiai/ddfSd++RFOT9O1LduwgkyYROr3to6CYynwq8vLy/P39qfEAIyOj4OBgkaehSgiLxdqzZ88fI0cSAMJkkm+/rU/SPx3JyaRnT8Jkrhw06MaNG7KN5ebNm9D0oaGpqakaGho7duwQai8sLFRTU2tmpwlCLTI3N+/Vq1eL3WJiYmg0mqmp6eT/ODo6AoCnp+cJaoJQvgmmMoSQu3cJjUZ27mwhldm/n9Dp5McfpROjOJw82eQ8mYUFGTiw5Xvo14/Y2LQ9EDyDqf1jsVj79u2zsbE5cuQIg8FYvHhxSkoKP62RDiaT+e2330789VdYvBh4PNi7F6ysYN8+4HCkFoMshYfDwIGQnAy2tttCQz09PWUbTnFxMQB06dJF5FUNDQ0PD49u3boJtR88eJDH41E1nRH6ON7e3klJSTExMc1343K5X3zxxWeffSadqCRt8GD46ivYvBnKy0V3qK0FX19YsgQ2bYJNm6QbXFt4eYGKCpw4Idx+8yZkZMDEiS3cPC4Onj6FMWPEEEnbsyEkIVwut6CgIC8vry3lQC5evEidOAgA3t7eclFUPimJUMMzAMTGhly7JqJPbS3JziaFhbIvFNVGbHb9GCwAmTlTRKEFWbh48SIABAUFtf4m1dXVnTp18vPzk1xU6FOQlZWlo6NjYmISHR1NtdTW1v7666/UU1NgYOCuxjt4CSGKPMFEKSoi+voEoH5UJjaWLFxIEhMJIeT1a+LoSLS1xVJgRepWryYA5McfCX8z4927xNiYmJvXb9C6cYMsXNhQkCYtrf6TxETSty/R1RXLsiBMZeRRSUnJwoUL9fX1qRRET0/vhx9+aH4HEH9PNf80x+Tk5FGjRlGNNjY210RmDDJ08SKxsKh/jff2JvwcKymJjBtHVFXrLxkYkOXLSdNlJ+TamzfEzY0AEBUVsnevrKNp8PTpUwD4QWincrOCgoJoNFoi9dSLUBs8evTI0tISADp16mRpaclkMplMZmhoKGm0g0mQoqcy5L91MI13MPXoUf9sJ/jRqZMMwv4YXC75/nvCYBANDWJnV382U79+DSmL4A6mW7cIADEyInp6BIB07UrEVHuMRggRw9gOEp+qqqrPPvssJSVl4cKFo0ePZjKZUVFRu3fvXrFiRWBgoMibnD9/fuLEiV5eXteuXcvJyTExMTlx4oSfnx+Xy+3YsePGjRv9/f2pst/yhcWCoCBYtw7evYOjR2HePEhIgCFDQFcXVq+G/v2hthYuXYK9e8HeHm7dAhUVWUf8IZ48gUmT4PVrMDGBc+dAnobKORyOiYlJp06dnj592po/DEJI7969LSwsLl++LIXwULvHZrPv3LlDZcZmZmafffaZoaEhAFRWVtJoNOpoUiFZWVmPHz/29PTU0dGRerwfjHrqGjAALC0bGnk8OH8ejIxg0CBgs6G6GjQ0gMGAK1egulr4HlRUYOxYaYbcNq9fQ2Qk5OWBhgbY24OrK/AXMNTVQW0taGnVtzx5Av/+C7W10KMHDBsmtmd1sSRESIzWrFkDAEJL2+Lj45uqBlteXm5qajpt2rS9e/fCf6My2dnZOjo6/v7+b+W/zlduLvnxx/oS8Y6OxMBAeLwxNJQAkK1bZRJdy2pqROxFDA0lysoEgAwbRuSyQuC2bdsA4LvvvhOcvnz+/DkhpKKi4ty5c4KVyi5cuAAA/BkBhBCSK5jKyB1zc/NmqmE25ufnp62tnZubK5jKEEJkWLPkIz17RgBIYKCIS7a2pHt3qQfULDab7NrVMDSsqUkmT27YZ56cTLS1ib8/kcBxBGLBZrOp8yXMzc1nzZrl4+PTp08fAEhOTk5JSQGATZs28Tu7urra2dnJbZF4hNAnDncwyZeSkpKsrKwBAwY01cHU1HSiwLLw27dvHzt2bNu2bcbGxkI9dXV1JRWlhDx5AgDQr5+IS/b2kJYGZWVSjqhJhMDUqbB8Obi4wMWLcPMmbNkCDx+CkxPExgIA2NhAUhIEBwOTKetYRWMwGCEhIdHR0WPGjCkpKWGxWF5eXjExMTY2NiYmJhcuXJgyZQrVs6SkpGfPnrt27aIOXUIItVFNDezbB0ePyjqOdoQh6wDQe0pKSgDA1NS0qQ4eHh7W1tbU53V1dQEBAQ4ODvPnz5dSfBJVXAwAIPJ7p7YNFxeDnORnp09DRATs3g1Ll9a3DBsGkyfDgAEwezY8fw40GpiYyDTEVhk+fPjw4cOFGjU1NceNG8f/Uk9PLzg4WLpxIdSevXsH334LBgbg5yfrUNoLTGXkC3VoUWVlZVMdTgjs4F+/fn1aWlpsbKw0K8RIELX+q6JCxKV37wAAVFWlGk8zjh0DY2NYsuS9RkND+P57WLYM7t+HwYNlFBlCCH1yMJWRL507d1ZRUcnMzGyxZ3x8/O7du/v27fv48ePHjx8DAFV1KiwszN3d3d7eXtKhih9Vk+31axGXsrJAXR06d5ZyRKIRArGx4OYGjff+ODgAADx+jKkMQghJDaYy8kVZWdnFxeXu3bvFxcX8ujIi/fPPP1paWhkZGT/88APVUldXBwBbtmwBAIVMZVxcQF0dLl6EWbPeay8vh5s3wd0dGPLx51pZCbW1oifCzMwAAN6+lXJECCH0KWsXExPty8qVK6urq318fN5RsyoAAJCenl5dXQ0AFy5cuHv3LgDMnTu35H1UEpOYmLhixQpZBd8murqwYAFERMDx4w2NNTXg6wuVlbBqlewie5+yMgCIKAQBANTMoGLVv0EIIQUnH29zkQBPT8/t27evWrWqW7duw4YN09LSSk5Ojo2N/fXXX6dNmzZ37lxnZ2dXV1dZhykZ//sfpKfDvHkQFAROTlBZCVFR8PYtHDokRyXmVFSgc2fRE2FUo7m5lCNCCKFPGY7KyKPly5cnJCQsWLCARqNVV1cPHjz46tWr1ObYM2fONFXzt0+fPv7+/iILZSoMVVU4fx6uXAF7e3j5EkpL6zcEydsWLXd3ePwYioqE2y9dAiUlcHOTRUwIIfSJwoMLEPpw//4LTk7g5QVnzzbsq7p2DcaNg2nT4NQpmQaHEJJrhYVgaAgGBlBYKOtQ2gucYELoww0YAEFBEBAA1tbg7Q2ampCQAH/9BYMGwc8/yzo4hBD6tOCoDEIfKzkZjh2DuDioqQFTUxg7Fr78UsQObYQQEoCjMmKHqQxCCCEkPZjKiB1OMCGEEELSQ6Nxu3TJ1NNjAOBuR/HAVAYhhBCSHkKKsrOt6uoMAHBYRjxwMzZCCCGEFBimMgghhBBSYJjKIIQQQkiBYSqDEEIIIQWGqQxCCCGEFBimMgghhBBSYJjKIIQQQkiBYSqDEEIIIQWGqQxCCCGEFBimMgghhBBSYJjKIIQQQkiB4RlMCCGEkPR07NgxKSmJwcDXX7HBHyVCCCEkPbm5ubGxsfn5+ZqamkOHDrW1tRXZra6u7tKlS8bGxoMGDZJyhAoHUxmEEEJIGjgczrJlyw4ePEin001MTEpLS8vLy7/66qujR48ymUx+t/Ly8pMnT+7atSsnJ8fFxeXevXsyjFkh4FoZhBBCSBpWr179888/z5s3782bN69evSouLg4JCYmLiyssLBTsNnr06NDQ0Pnz5/fq1UtWoSoWGiFE1jEghBBC7dybN2+6dOni4uISHR0t2M7j8ej094YV6urqVFRUAMDV1ZUQgqMyLcJRGYQQQkjioqKiWCzWnDlzhNqpPCYrKysiIqKoqAgAqDwGtR6mMgghhJDEpaenA4CVlZXIq1FRUZMmTXr+/Ll0g2onMJVBCCGEJK66uhoA9PX1RV718PA4f/58U7uZUPNwBxNCCCEkcdra2gBQUFBgbW3d+KqZmZmZmZnUg2oncFQGIYQQkjhqO1JKSoqsA2mHMJVBCCGEJG7EiBHa2tqHDh1is9myjqW9wVQGIYQQkjhNTc1NmzY9ffp07NixCQkJAFBdXR0dHb1lyxYAiIqKGjt2LLXsl81ml5aWlpaWcjgcDodDfY6VU5qBa2UQQgghafjmm29oNNqaNWv69u2rrKzMZrMJIUOHDl2+fHlBQcGdO3fKysoA4Pr162PHjuXfSk9PDwAqKys1NDRkFrp8wxJ5CCGEkPTU1tbGxsYWFBTo6elZWVmZm5sLdSgvL6d2bgvq37+/UCU9xIepDEIIIYQUGKZ4CCGEEFJgmMoghBBCSIFhKoMQQgghBYapDEIIIYQUGKYyCCGEEFJgmMoghBBCSIFhKoMQQgghBfZ/PDpGJiRcG78AAAJVelRYdHJka2l0UmVhY3Rpb25QS0wgcmRraXQgMjAyMy4wMy4xAAB4nK2VwW6bMBjHsQ2YZJmUrVULWTU1XFapO2S3qrcumrRL103tIVcKbmEC0xmQFk2T9kJ7hT3KHmF5gF1mUzcwSgyVivRFNv+fv/B9f2NWv37+Hr/SNKRVlxiD2vgZ11ecE/On8j6UIbgfwLRDcRMgR+gneZqIiPwPRTKdmHLJnnZoA3x0VC5HDr4jafByD7asw+t1Qym+n6cFzacTWMsIn2hg7Az47G1KgzMWEDadgArY1eV4p60EXZb4gBJ00z4QY70LRNasrBXA7lqtjbXWSrHG5R9Dx5LMxfKG1NcedvQCQKWKbNiUa51WN1IUbpSNfHSHDXNRWoNAo/A/qILMPhDua5316NbZXdbZg07z7FFTHlUyRKrFSFeqRk/nn/OTYGvDaTCQ8aBXaVG2ReUZwouySw1kVUP4BmlDGtujC8HyYZoe1Rmrj4+4vaj6E8P+B2bnrliMnG0+Po/odUzO2AlLEy+PfIH/R0LUl0R6X1I3+pKGqdxiBu6bCFuqdmDQN896Ux8b4PYzNuaRpLEw4tS74U5cEgYEtVFEKtFQiaZKxCrRUokDlQhVohC2drb5uz3h8ZfPvg33+eUWGZmHEfPiKF+6x/vulRdnxH29Ft/R0KM+Cc5zwkh6j/Bk/0+93A9JNk/p5+Lay0nQlutTQdiy/JH4PYgRv2BZlNKPaZZFlzERRM6KKguNvhTR1bJ5P/G+1nK+mc1mdwotkouQES+4Vdzh9+EL3oJdHv8AfaWY66G45/kAAACEelRYdFJlYWN0aW9uU21hcnRzIHJka2l0IDIwMjMuMDMuMQAAeJxNjLEOgCAMRD/GhMggSVEBm8jMxgc0ndj9/9ETNHG5Jr33TqbApItM0RTPXp3gsT2PwKvOuMkUUntW9zI7ysZBGRkHmP6gVD4052+nYYbkgtatLiGgDNKi80p9h/QG+IUkzuP6ty0AAAAASUVORK5CYII=",
      "text/plain": [
       "<rdkit.Chem.rdChemReactions.ChemicalReaction at 0x169e61cb0>"
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "rxn_mol = AllChem.ReactionFromSmarts(rxn_smarts)\n",
    "rxn_mol"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "aa19d1dd",
   "metadata": {},
   "source": [
    "### 6. Read and Process the Reactants\n",
    "Read the reactants from a csv file. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "373fd465",
   "metadata": {},
   "outputs": [],
   "source": [
    "reagent_df = pd.read_csv(\"https://raw.githubusercontent.com/PatWalters/practical_cheminformatics_tutorials/main/reaction/data/quinazoline_reagents.csv\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "38837d92",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>SMILES</th>\n",
       "      <th>Name</th>\n",
       "      <th>Type</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>CNC(=O)c1n[nH]c(N)n1</td>\n",
       "      <td>19844301</td>\n",
       "      <td>primary_amine</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>N=C(N)CN1CC[C@H](O)C1</td>\n",
       "      <td>203414649</td>\n",
       "      <td>primary_amine</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>COC[C@@H](O)CN</td>\n",
       "      <td>2263862</td>\n",
       "      <td>primary_amine</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>NC(=O)CN1CCOCC1</td>\n",
       "      <td>20436848</td>\n",
       "      <td>primary_amine</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>CNC(=S)NC(=N)N</td>\n",
       "      <td>33691246</td>\n",
       "      <td>primary_amine</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>N[C@H]1COC[C@@H]1O</td>\n",
       "      <td>12957834</td>\n",
       "      <td>primary_amine</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>CN(C)C[C@@H](N)C(=O)O</td>\n",
       "      <td>35024242</td>\n",
       "      <td>primary_amine</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>Nc1nnn(CC(=O)O)n1</td>\n",
       "      <td>4294607</td>\n",
       "      <td>primary_amine</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>NC(=O)c1ncc[nH]c1=O</td>\n",
       "      <td>8657</td>\n",
       "      <td>primary_amine</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>N[C@H](CO)C(=O)O</td>\n",
       "      <td>895342</td>\n",
       "      <td>primary_amine</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>N=C(N)NC[C@@H](N)C(=O)O</td>\n",
       "      <td>1576365</td>\n",
       "      <td>carboxylic_acid</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>CN(C)C[C@@H](N)C(=O)O</td>\n",
       "      <td>35024242</td>\n",
       "      <td>carboxylic_acid</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>Nc1nnn(CC(=O)O)n1</td>\n",
       "      <td>4294607</td>\n",
       "      <td>carboxylic_acid</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>COC(=O)[C@@H](O)CC(=O)O</td>\n",
       "      <td>14585673</td>\n",
       "      <td>carboxylic_acid</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>N=C(N)NC[C@H](N)C(=O)O</td>\n",
       "      <td>2384694</td>\n",
       "      <td>carboxylic_acid</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>N[C@H](CO)C(=O)O</td>\n",
       "      <td>895342</td>\n",
       "      <td>carboxylic_acid</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>NCC[C@H](N)C(=O)O</td>\n",
       "      <td>52986906</td>\n",
       "      <td>carboxylic_acid</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>C[C@@H](O)[C@H](N)C(=O)O</td>\n",
       "      <td>895103</td>\n",
       "      <td>carboxylic_acid</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>NC(=O)[C@H](N)CCC(=O)O</td>\n",
       "      <td>2560808</td>\n",
       "      <td>carboxylic_acid</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>NCC(=O)NCCC(=O)O</td>\n",
       "      <td>1637970</td>\n",
       "      <td>carboxylic_acid</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>Nc1c(C(=O)O)[nH]c(=O)[nH]c1=O</td>\n",
       "      <td>1861052</td>\n",
       "      <td>aminobenzoic_acid</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>Cn1c(N)c(C(=O)O)c(=O)n(C)c1=O</td>\n",
       "      <td>26895819</td>\n",
       "      <td>aminobenzoic_acid</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>Nc1[nH][nH]c(=O)c1C(=O)O</td>\n",
       "      <td>19737344</td>\n",
       "      <td>aminobenzoic_acid</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>Nc1nc(C(=O)O)c(N)c(=O)[nH]1</td>\n",
       "      <td>4876898</td>\n",
       "      <td>aminobenzoic_acid</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>Cn1ncc(N)c1C(=O)O</td>\n",
       "      <td>2534273</td>\n",
       "      <td>aminobenzoic_acid</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>Nc1nc(N)c(C(=O)O)nc1Cl</td>\n",
       "      <td>21298040</td>\n",
       "      <td>aminobenzoic_acid</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>Nc1cnncc1C(=O)O</td>\n",
       "      <td>39083039</td>\n",
       "      <td>aminobenzoic_acid</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>Cn1ncc(C(=O)O)c1N</td>\n",
       "      <td>19850925</td>\n",
       "      <td>aminobenzoic_acid</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>Cn1c(N)c(C(=O)O)cnc1=O</td>\n",
       "      <td>5424162</td>\n",
       "      <td>aminobenzoic_acid</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>Nc1cncnc1C(=O)O</td>\n",
       "      <td>11804330</td>\n",
       "      <td>aminobenzoic_acid</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "                           SMILES       Name               Type\n",
       "0            CNC(=O)c1n[nH]c(N)n1   19844301      primary_amine\n",
       "1           N=C(N)CN1CC[C@H](O)C1  203414649      primary_amine\n",
       "2                  COC[C@@H](O)CN    2263862      primary_amine\n",
       "3                 NC(=O)CN1CCOCC1   20436848      primary_amine\n",
       "4                  CNC(=S)NC(=N)N   33691246      primary_amine\n",
       "5              N[C@H]1COC[C@@H]1O   12957834      primary_amine\n",
       "6           CN(C)C[C@@H](N)C(=O)O   35024242      primary_amine\n",
       "7               Nc1nnn(CC(=O)O)n1    4294607      primary_amine\n",
       "8             NC(=O)c1ncc[nH]c1=O       8657      primary_amine\n",
       "9                N[C@H](CO)C(=O)O     895342      primary_amine\n",
       "10        N=C(N)NC[C@@H](N)C(=O)O    1576365    carboxylic_acid\n",
       "11          CN(C)C[C@@H](N)C(=O)O   35024242    carboxylic_acid\n",
       "12              Nc1nnn(CC(=O)O)n1    4294607    carboxylic_acid\n",
       "13        COC(=O)[C@@H](O)CC(=O)O   14585673    carboxylic_acid\n",
       "14         N=C(N)NC[C@H](N)C(=O)O    2384694    carboxylic_acid\n",
       "15               N[C@H](CO)C(=O)O     895342    carboxylic_acid\n",
       "16              NCC[C@H](N)C(=O)O   52986906    carboxylic_acid\n",
       "17       C[C@@H](O)[C@H](N)C(=O)O     895103    carboxylic_acid\n",
       "18         NC(=O)[C@H](N)CCC(=O)O    2560808    carboxylic_acid\n",
       "19               NCC(=O)NCCC(=O)O    1637970    carboxylic_acid\n",
       "20  Nc1c(C(=O)O)[nH]c(=O)[nH]c1=O    1861052  aminobenzoic_acid\n",
       "21  Cn1c(N)c(C(=O)O)c(=O)n(C)c1=O   26895819  aminobenzoic_acid\n",
       "22       Nc1[nH][nH]c(=O)c1C(=O)O   19737344  aminobenzoic_acid\n",
       "23    Nc1nc(C(=O)O)c(N)c(=O)[nH]1    4876898  aminobenzoic_acid\n",
       "24              Cn1ncc(N)c1C(=O)O    2534273  aminobenzoic_acid\n",
       "25         Nc1nc(N)c(C(=O)O)nc1Cl   21298040  aminobenzoic_acid\n",
       "26                Nc1cnncc1C(=O)O   39083039  aminobenzoic_acid\n",
       "27              Cn1ncc(C(=O)O)c1N   19850925  aminobenzoic_acid\n",
       "28         Cn1c(N)c(C(=O)O)cnc1=O    5424162  aminobenzoic_acid\n",
       "29                Nc1cncnc1C(=O)O   11804330  aminobenzoic_acid"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "reagent_df"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "a1140f17",
   "metadata": {},
   "source": [
    "View the reactants. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "59de4666",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "b95fae25887447a9a24b6c6c7f51f89e",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "MolGridWidget()"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/html": [
       "<style>\n",
       "    /* Some CSS to integrate with Jupyter more cleanly */\n",
       "    div.output_subarea {\n",
       "        /* Undo an unfortunate max-width parameter\n",
       "        that causes the output area to be too narrow\n",
       "        on smaller screens. */\n",
       "        max-width: none;\n",
       "\n",
       "        /* Align the table with the content */\n",
       "        padding: 0;\n",
       "\n",
       "        /* Let it breathe */\n",
       "        margin-top: 20px;\n",
       "    }\n",
       "</style>\n",
       "\n",
       "<iframe class=\"mols2grid-iframe\" frameborder=\"0\" width=\"100%\"\n",
       "    \n",
       "    \n",
       "    allow=\"clipboard-write\"\n",
       "    \n",
       "    \n",
       "    sandbox=\"allow-scripts allow-same-origin allow-downloads allow-popups allow-modals\"\n",
       "    \n",
       "    srcdoc=\"\n",
       "\n",
       "\n",
       "\n",
       "&lt;html lang=&quot;en&quot;&gt;\n",
       "    &lt;head&gt;\n",
       "        &lt;meta charset=&quot;UTF-8&quot; /&gt;\n",
       "        &lt;meta http-equiv=&quot;X-UA-Compatible&quot; content=&quot;IE=edge&quot; /&gt;\n",
       "        &lt;meta name=&quot;viewport&quot; content=&quot;width=device-width, initial-scale=1.0&quot; /&gt;\n",
       "        &lt;title&gt;Document!&lt;/title&gt;\n",
       "\n",
       "\n",
       "\n",
       "        &lt;style&gt;\n",
       "            /**\n",
       " * General styling\n",
       " */\n",
       "body {\n",
       "    font-family: &#x27;DejaVu&#x27;, sans-serif;\n",
       "}\n",
       "h1,h2,h3,h4 {\n",
       "    margin: 0 0 10px 0;\n",
       "}\n",
       "h1 {\n",
       "    font-size: 26px;\n",
       "}\n",
       "h2 {\n",
       "    font-size: 20px;\n",
       "    font-weight: 400;\n",
       "}\n",
       "h3 {\n",
       "\tfont-size: 16px;\n",
       "}\n",
       "p {\n",
       "    margin: 0 0 10px 0;\n",
       "}\n",
       "\n",
       "\n",
       "/* Remove body margin inside iframe */\n",
       "body.m2g-inside-iframe {\n",
       "    margin: 0;\n",
       "}\n",
       "\n",
       "/* In-cell text */\n",
       "#mols2grid .data:not(.data-img) {\n",
       "    height: 16px;\n",
       "    line-height: 16px;\n",
       "}\n",
       "/* Text truncation */\n",
       "#mols2grid .data {\n",
       "    /* Break text into multiple lines (default for static)... */\n",
       "    word-wrap: normal;\n",
       "\n",
       "    /* ...or truncate it (default for interactive). */\n",
       "    overflow: hidden;\n",
       "    white-space: nowrap;\n",
       "    text-overflow: ellipsis;\n",
       "}\n",
       "\n",
       "\n",
       "/**\n",
       " * Popover\n",
       " * - - -\n",
       " * Note: this is a bootstrap variable which is not namespaced.\n",
       " * To avoid any contamination, we only style it when the\n",
       " * x-placement parameter is set.\n",
       " */\n",
       ".popover[x-placement] {\n",
       "    font-family: &#x27;DejaVu&#x27;, sans-serif;\n",
       "    background: white;\n",
       "    border: solid 1px rgba(0,0,0,.2);\n",
       "    font-size: 12px;\n",
       "    padding: 10px;\n",
       "    border-radius: 5px;\n",
       "    box-shadow: 0 0 20px rgba(0,0,0,.15);\n",
       "    user-select: none;\n",
       "}\n",
       ".popover[x-placement] h3 {\n",
       "    margin: 0;\n",
       "}\n",
       ".popover[x-placement] .arrow {\n",
       "    width: 10px;\n",
       "    height: 10px;\n",
       "    background: #fff;\n",
       "    border: solid 1px rgba(0,0,0,.2);\n",
       "    box-sizing: border-box;\n",
       "    position: absolute;\n",
       "    transform-origin: 5px 5px;\n",
       "    clip-path: polygon(0 0, 100% 0, 100% 100%);\n",
       "}\n",
       ".popover[x-placement=&#x27;left&#x27;] .arrow {\n",
       "    transform: rotate(45deg);\n",
       "    top: 50%;\n",
       "    right: -5px;\n",
       "}\n",
       ".popover[x-placement=&#x27;right&#x27;] .arrow {\n",
       "    transform: rotate(-135deg);\n",
       "    top: 50%;\n",
       "    left: -5px;\n",
       "}\n",
       ".popover[x-placement=&#x27;top&#x27;] .arrow {\n",
       "    transform: rotate(135deg);\n",
       "    left: 50%;\n",
       "    bottom: -5px;\n",
       "}\n",
       ".popover[x-placement=&#x27;bottom&#x27;] .arrow {\n",
       "    transform: rotate(-45deg);\n",
       "    left: 50%;\n",
       "    top: -5px;\n",
       "}\n",
       "            body {\n",
       "    /* Colors */\n",
       "    --m2g-black: rgba(0,0,0,.75);\n",
       "    --m2g-black-soft: rgba(0,0,0,.35);\n",
       "    --m2g-black-10: rgba(0,0,0,.1);\n",
       "    --m2g-bg: #f6f6f6;\n",
       "    --m2g-border: solid 1px rgba(0,0,0,0.2);\n",
       "    --m2g-hl: #555; /* Highlight color */\n",
       "    --m2g-hl-shadow: inset 0 0 0 1px var(--m2g-hl); /* Inset 1px shadow to make border thicker */\n",
       "    --m2g-blue: #0f62fe;\n",
       "    --m2g-blue-soft: rgba(15,98,254,.2);\n",
       "\n",
       "    /* Icons */\n",
       "    --m2g-icn-triangle: url(&#x27;data:image/svg+xml;utf8,&lt;svg width=&quot;20&quot; fill=&quot;rgba(0,0,0,.75)&quot; height=&quot;20&quot; viewBox=&quot;0 0 20 20&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot;&gt;&lt;path d=&quot;M9.5713 13.285L6.2543 7.757C6.0543 7.424 6.2953 7 6.6823 7L13.3173 7C13.7053 7 13.9463 7.424 13.7453 7.757L10.4283 13.285C10.2343 13.609 9.7653 13.609 9.5713 13.285Z&quot;/&gt;&lt;/svg&gt;&#x27;);\n",
       "    --m2g-icn-triangle-white: url(&#x27;data:image/svg+xml;utf8,&lt;svg width=&quot;20&quot; fill=&quot;white&quot; height=&quot;20&quot; viewBox=&quot;0 0 20 20&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot;&gt;&lt;path d=&quot;M9.5713 13.285L6.2543 7.757C6.0543 7.424 6.2953 7 6.6823 7L13.3173 7C13.7053 7 13.9463 7.424 13.7453 7.757L10.4283 13.285C10.2343 13.609 9.7653 13.609 9.5713 13.285Z&quot;/&gt;&lt;/svg&gt;&#x27;);\n",
       "    --m2g-icn-cb-white: url(&#x27;data:image/svg+xml;utf8,&lt;svg width=&quot;16&quot; height=&quot;16&quot; viewBox=&quot;0 0 16 16&quot; fill=&quot;none&quot; stroke=&quot;white&quot; stroke-width=&quot;2.5&quot; stroke-linecap=&quot;round&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot;&gt;&lt;path d=&quot;M4 7.65686L7 10.6569L12.6569 5.00001&quot;/&gt;&lt;/svg&gt;&#x27;);\n",
       "    \n",
       "    /* Border radius */\n",
       "    --m2g-br: 3px;\n",
       "    --m2g-br-l: var(--m2g-br) 0 0 var(--m2g-br); /* Left-only */\n",
       "    --m2g-br-r: 0 var(--m2g-br) var(--m2g-br) 0; /* Right-only */\n",
       "\n",
       "    /* Text */\n",
       "    --m2g-fs: 14px; /* UI font-size */\n",
       "    --m2g-fs-cell: 12px; /* Cell font-size */\n",
       "\n",
       "    /* Transition speeds */\n",
       "    --m2g-trans: 150ms;\n",
       "\n",
       "    /* Layout */\n",
       "    --m2g-h: 40px; /* Form element height */\n",
       "}\n",
       "\n",
       "/* Styling */\n",
       "#mols2grid {\n",
       "    font-family: &#x27;DejaVu&#x27;, sans-serif;\n",
       "    font-size: var(--m2g-fs);\n",
       "}\n",
       "\n",
       "/* Fixes */\n",
       "#mols2grid *,\n",
       "#mols2grid *::before,\n",
       "#mols2grid *::after {\n",
       "    box-sizing: border-box;\n",
       "    outline: none;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Functions section\n",
       " */\n",
       "\n",
       "#mols2grid .m2g-functions {\n",
       "    display: flex;\n",
       "}\n",
       "#mols2grid .m2g-functions .m2g-row {\n",
       "    flex: 0;\n",
       "    display: flex;\n",
       "}\n",
       "\n",
       "/* Individual elements don&#x27;t scale */\n",
       "#mols2grid .m2g-functions .m2g-row &gt; * {\n",
       "    flex: 0 0;\n",
       "    margin-right: 10px;\n",
       "}\n",
       "#mols2grid .m2g-functions .m2g-row:last-child &gt; *:last-child {\n",
       "    margin-right: 0;\n",
       "}\n",
       "\n",
       "/* Row 1: pagination + gap + sort */\n",
       "#mols2grid .m2g-functions .m2g-row:first-child {\n",
       "    flex: 1; /* Scale */\n",
       "}\n",
       "#mols2grid .m2g-functions .m2g-gap {\n",
       "    /* The gap in between will scale, so the pagination\n",
       "    stays on the left, while the rest moves to the right */\n",
       "    flex: 1;\n",
       "    margin-right: 0;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/*\n",
       " * Pagination\n",
       " */\n",
       "\n",
       "#mols2grid ul.m2g-pagination {\n",
       "    /* Unset defaults */\n",
       "    list-style-type: none;\n",
       "    margin-block-start: 0;\n",
       "    margin-block-end: 0;\n",
       "    margin-inline-start: 0;\n",
       "    margin-inline-end: 0;\n",
       "    padding-inline-start: 0;\n",
       "\n",
       "    /* Custom */\n",
       "    display: flex;\n",
       "}\n",
       "#mols2grid ul.m2g-pagination li {\n",
       "    background: var(--m2g-bg) ;\n",
       "    border: var(--m2g-border);\n",
       "    height: var(--m2g-h);\n",
       "    min-width: calc(var(--m2g-h) + 1px);\n",
       "    position: relative;\n",
       "    user-select: none;\n",
       "    \n",
       "    /* Compensate for double border */\n",
       "    margin-right: -1px;\n",
       "    \n",
       "    /* Center text */\n",
       "    display: flex;\n",
       "    align-items: center;\n",
       "    justify-content: center;\n",
       "}\n",
       "#mols2grid ul.m2g-pagination li:last-child {\n",
       "    min-width: var(--m2g-h);\n",
       "}\n",
       "#mols2grid ul.m2g-pagination li a {\n",
       "    text-decoration: none;\n",
       "    color: var(--m2g-black);\n",
       "    padding: 0 10px;\n",
       "    width: 100%;\n",
       "    height: var(--m2g-h);\n",
       "    line-height: var(--m2g-h);\n",
       "    text-align: center;\n",
       "    /* Compensate for border so there&#x27;s no gap between click areas  */\n",
       "    margin: 0 -1px;\n",
       "}\n",
       "\n",
       "/* Corner shape */\n",
       "#mols2grid ul.m2g-pagination li:first-child {\n",
       "    border-radius: var(--m2g-br-l);\n",
       "}\n",
       "#mols2grid ul.m2g-pagination li:last-child {\n",
       "    border-radius: var(--m2g-br-r);\n",
       "    margin-right: 0;\n",
       "}\n",
       "\n",
       "/* Focus state */\n",
       "#mols2grid ul.m2g-pagination li:focus-within {\n",
       "    border-color: var(--m2g-hl);\n",
       "    box-shadow: var(--m2g-hl-shadow);\n",
       "    z-index: 1;\n",
       "}\n",
       "\n",
       "/* Active state */\n",
       "#mols2grid ul.m2g-pagination li.active {\n",
       "    background: var(--m2g-hl);\n",
       "    z-index: 1;\n",
       "}\n",
       "#mols2grid ul.m2g-pagination li.active a {\n",
       "    cursor: default;\n",
       "    color: #fff;\n",
       "}\n",
       "\n",
       "/* Disabled sate */\n",
       "#mols2grid ul.m2g-pagination li.disabled a {\n",
       "    cursor: default;\n",
       "    color: rgba(0,0,0,.25);\n",
       "    pointer-events: none;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/*\n",
       " * Dropdowns\n",
       " */\n",
       "\n",
       "#mols2grid ::placeholder {\n",
       "    color: var(--m2g-black-soft);\n",
       "}\n",
       "#mols2grid .m2g-dropdown {\n",
       "    height: var(--m2g-h);\n",
       "    background: var(--m2g-bg);\n",
       "    border: var(--m2g-border);\n",
       "    border-radius: var(--m2g-br);\n",
       "    position: relative;\n",
       "}\n",
       "#mols2grid .m2g-dropdown select {\n",
       "    -webkit-appearance: none;\n",
       "    -moz-appearance: none;\n",
       "    -ms-appearance: none;\n",
       "    appearance: none;\n",
       "    background: transparent;\n",
       "    border: none;\n",
       "    height: 100%;\n",
       "    padding: 0 13px;\n",
       "    min-width: 0;\n",
       "    max-width: 250px;\n",
       "    color: var(--m2g-black);\n",
       "    cursor: pointer;\n",
       "}\n",
       "\n",
       "/* Icon */\n",
       "#mols2grid .m2g-dropdown .m2g-icon {\n",
       "    width: 30px;\n",
       "    height: var(--m2g-h);\n",
       "    display: flex;\n",
       "    align-items: center;\n",
       "    justify-content: center;\n",
       "    position: absolute;\n",
       "    top: 0;\n",
       "    right: 0;\n",
       "    pointer-events: none;\n",
       "}\n",
       "#mols2grid .m2g-dropdown .m2g-icon svg:not(.m2g-stroke) {\n",
       "    fill: var(--m2g-black);\n",
       "}\n",
       "#mols2grid .m2g-dropdown .m2g-icon svg.m2g-stroke {\n",
       "    stroke: var(--m2g-black);\n",
       "}\n",
       "\n",
       "/* Display */\n",
       "/* We hide the native select element because\n",
       " * it is limited in styling. Instead, we display\n",
       " * the selected value in a div. */\n",
       "#mols2grid .m2g-dropdown .m2g-display {\n",
       "    position: absolute;\n",
       "    left: 0;\n",
       "    right: 0;\n",
       "    top: 0;\n",
       "    bottom: 0;\n",
       "    pointer-events: none;\n",
       "    color: var(--m2g-black);\n",
       "    line-height: var(--m2g-h);\n",
       "    padding: 0 25px 0 13px;\n",
       "\n",
       "    /* Truncate dropdown text */\n",
       "    white-space: nowrap;\n",
       "\ttext-overflow: ellipsis;\n",
       "\toverflow: hidden;\n",
       "}\n",
       "\n",
       "/* Focus state */\n",
       "#mols2grid .m2g-dropdown:focus-within {\n",
       "    border-color: var(--m2g-hl);\n",
       "    box-shadow: var(--m2g-hl-shadow);\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Action dropdown\n",
       " */\n",
       "\n",
       "#mols2grid .m2g-dropdown.m2g-actions {\n",
       "    width: var(--m2g-h);\n",
       "    padding: 0;\n",
       "}\n",
       "#mols2grid .m2g-dropdown.m2g-actions select {\n",
       "    opacity: 0;\n",
       "    width: var(--m2g-h);\n",
       "}\n",
       "#mols2grid .m2g-dropdown.m2g-actions .m2g-icon {\n",
       "    width: var(--m2g-h);\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/*\n",
       " * Sort dropdown\n",
       " */\n",
       "\n",
       "#mols2grid .m2g-dropdown.m2g-sort {\n",
       "    flex: 0 0 200px;\n",
       "    width: 200px; /* Needed in addition to flex-basis for small sizes! */\n",
       "    border-radius: var(--m2g-br);\n",
       "    background: var(--m2g-bg);\n",
       "    display: flex;\n",
       "}\n",
       "\n",
       "/* Dropdown */\n",
       "#mols2grid .m2g-dropdown.m2g-sort select {\n",
       "    flex: 1 1;\n",
       "    opacity: 0;\n",
       "    /* padding-right: 70px; Space for &quot;Sort:&quot; */\n",
       "    box-sizing: border-box;\n",
       "}\n",
       "\n",
       "/* Sort order */\n",
       "#mols2grid .m2g-dropdown.m2g-sort .m2g-order {\n",
       "    background: var(--m2g-bg) var(--m2g-icn-triangle) no-repeat center;\n",
       "    flex: 0 0 30px;\n",
       "    height: 100%;\n",
       "    border-left: var(--m2g-border);\n",
       "    cursor: pointer;\n",
       "}\n",
       "#mols2grid .m2g-dropdown.m2g-sort.m2d-arrow-desc .m2g-order {\n",
       "    transform: rotate(180deg);\n",
       "    border-left: none;\n",
       "    border-right: var(--m2g-border);\n",
       "}\n",
       "\n",
       "/* Display */\n",
       "#mols2grid .m2g-dropdown.m2g-sort .m2g-display {\n",
       "    right: 31px;\n",
       "    padding-right: 13px;\n",
       "}\n",
       "#mols2grid .m2g-dropdown.m2g-sort .m2g-display::before {\n",
       "    content: &#x27;Sort: &#x27;;\n",
       "}\n",
       "\n",
       "/* Focus state */\n",
       "#mols2grid .m2g-dropdown.m2g-sort:focus-within .m2g-display,\n",
       "#mols2grid .m2g-dropdown.m2g-sort:focus-within .m2g-order {\n",
       "    background-color: transparent;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/*\n",
       " * Search bar\n",
       " */\n",
       "\n",
       "#mols2grid .m2g-search-wrap {\n",
       "    height: var(--m2g-h);\n",
       "    display: flex;\n",
       "    align-items: center;\n",
       "    justify-content: flex-end;\n",
       "    background: var(--m2g-bg);\n",
       "    border: var(--m2g-border);\n",
       "    border-radius: var(--m2g-br);\n",
       "}\n",
       "#mols2grid .m2g-searchbar {\n",
       "    width: 170px;\n",
       "    height: var(--m2g-h);\n",
       "    padding: 0 13px;\n",
       "    border: none;\n",
       "    color: var(--m2g-black);\n",
       "    cursor: text;\n",
       "    background: transparent;\n",
       "}\n",
       "\n",
       "/* Focus state */\n",
       "#mols2grid .m2g-search-wrap:focus-within {\n",
       "    border-color: var(--m2g-hl);\n",
       "    box-shadow: var(--m2g-hl-shadow);\n",
       "}\n",
       "\n",
       "/* Option buttons */\n",
       "#mols2grid .m2g-search-options {\n",
       "    font-size: 12px;\n",
       "    display: flex;\n",
       "    height: calc(1.5em + .75rem);\n",
       "    line-height: calc(1.5em + .75rem);\n",
       "    margin-right: 5px;\n",
       "    border-radius: var(--m2g-br);\n",
       "    color: var(--m2g-black);\n",
       "}\n",
       "#mols2grid .m2g-search-options .m2g-option {\n",
       "    background: var(--m2g-black-10);\n",
       "    padding: 0 13px;\n",
       "    cursor: default;\n",
       "    user-select: none;\n",
       "}\n",
       "#mols2grid .m2g-search-options .m2g-option:not(.sel) {\n",
       "    cursor: pointer;\n",
       "}\n",
       "#mols2grid .m2g-search-options .m2g-option:first-child {\n",
       "    border-radius: 2px 0 0 2px;\n",
       "}\n",
       "#mols2grid .m2g-search-options .m2g-option:last-child {\n",
       "    border-radius: 0 2px 2px 0;\n",
       "}\n",
       "#mols2grid .m2g-search-options .m2g-option.sel {\n",
       "    background: var(--m2g-hl);\n",
       "    color: #fff;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Grid\n",
       " */\n",
       "\n",
       "/* Container */\n",
       "#mols2grid .m2g-list {\n",
       "    display: flex;\n",
       "    flex-wrap: wrap;\n",
       "    align-items: flex-start;\n",
       "    justify-content: flex-start;\n",
       "    padding: 1px; /* Compensate for negative padding on cell */\n",
       "    user-select: none;\n",
       "    margin: 0px;\n",
       "    margin-top: 20px;\n",
       "    font-family: &#x27;DejaVu&#x27;, sans-serif;\n",
       "    \n",
       "}\n",
       "\n",
       "/* Cell */\n",
       "#mols2grid .m2g-cell {\n",
       "    border: 1px solid #cccccc;\n",
       "    text-align: center;\n",
       "    vertical-align: top;\n",
       "    font-family: var(--font-family);\n",
       "    padding: 10px;\n",
       "    padding-top: max(10px, 20px);\n",
       "    margin: -1px -1px 0 0;\n",
       "    flex: 1 0 130px;\n",
       "    position: relative;\n",
       "    font-size: var(--m2g-fs-cell);\n",
       "    cursor: pointer;\n",
       "    color: var(--m2g-black);\n",
       "    overflow: hidden;\n",
       "    box-sizing: border-box;\n",
       "    background-color: white;\n",
       "}\n",
       "#mols2grid .m2g-cell:focus {\n",
       "    z-index: 1;\n",
       "    border-color: var(--m2g-hl);\n",
       "    box-shadow: var(--m2g-hl-shadow);\n",
       "}\n",
       "\n",
       "/* Phantom cells to maintain grid structure with less results */\n",
       "#mols2grid .m2g-cell.m2g-phantom {\n",
       "    border: none;\n",
       "    pointer-events: none;\n",
       "    height: 0;\n",
       "    padding: 0;\n",
       "}\n",
       "\n",
       "/* Checkbox &amp; ID */\n",
       "#mols2grid .m2g-cb-wrap {\n",
       "    position: absolute;\n",
       "    top: 3px;\n",
       "    left: 3px;\n",
       "    display: flex;\n",
       "    border-radius: 2px;\n",
       "    font-size: 0;\n",
       "    line-height: 0;\n",
       "    padding: 3px;\n",
       "    padding-right: 0;\n",
       "}\n",
       "#mols2grid .m2g-cb-wrap input[type=checkbox] {\n",
       "    display: none;\n",
       "}\n",
       "#mols2grid .m2g-cb-wrap input[type=checkbox] + .m2g-cb {\n",
       "\twidth: 16px;\n",
       "\theight: 16px;\n",
       "\tbox-sizing: border-box;\n",
       "\tbackground: #fff;\n",
       "\tborder: var(--m2g-border);\n",
       "\tborder-radius: 2px;\n",
       "    margin-right: 5px;\n",
       "}\n",
       "#mols2grid .m2g-cb-wrap input[type=checkbox]:checked + .m2g-cb {\n",
       "    border: none;\n",
       "    background-color: var(--m2g-blue);\n",
       "    background-image: var(--m2g-icn-cb-white);\n",
       "}\n",
       "#mols2grid .m2g-tooltip {\n",
       "    /* This is a div spanning full cell size where the\n",
       "    tooltip is rendered around, because you can&#x27;t attach\n",
       "    it to the parent due to list.js limitation. */\n",
       "    width: 100%;\n",
       "    height: 100%;\n",
       "    position: absolute;\n",
       "    left: 0;\n",
       "    top: 0;\n",
       "    z-index: -1;\n",
       "    pointer-events: none;\n",
       "    opacity: 0;\n",
       "}\n",
       "#mols2grid .m2g-cell:has(:checked) {\n",
       "    background: #ffd !important; /* Overrides user-set background color */\n",
       "}\n",
       "#mols2grid .data-mols2grid-id-display {\n",
       "    font-size: var(--m2g-fs-cell);\n",
       "    line-height: 16px;\n",
       "}\n",
       "#mols2grid .m2g-cb-wrap input[type=checkbox] + .data-mols2grid-id-display {\n",
       "    padding: 0 5px 0 5px;\n",
       "}\n",
       "#mols2grid .m2g-cb-wrap .data-name-display {\n",
       "    font-size: var(--m2g-fs);\n",
       "    line-height: 16px;\n",
       "}\n",
       "\n",
       "/* Info + callback button wrap (28px high) */\n",
       "#mols2grid .m2g-cell-actions {\n",
       "    position: absolute;\n",
       "    top: 0;\n",
       "    right: 0;\n",
       "    display: flex;\n",
       "    flex-direction: row;\n",
       "    font-size: 0;\n",
       "    line-height: 0;\n",
       "    \n",
       "    /* background: yellow; */\n",
       "}\n",
       "\n",
       "/* Info button */\n",
       "#mols2grid .m2g-info {\n",
       "    width: 28px;\n",
       "    height: 28px;\n",
       "    border-radius: 2px;\n",
       "    line-height: 28px;\n",
       "    font-size: min(14px, 12px);\n",
       "    font-family: Georgia, serif;\n",
       "    font-style: italic;\n",
       "    padding: 0;\n",
       "    text-align: center;\n",
       "}\n",
       "#mols2grid .m2g-keep-tooltip .m2g-info {\n",
       "    color: #fff;\n",
       "}\n",
       "#mols2grid .m2g-keep-tooltip .m2g-info::before {\n",
       "    content: &#x27;i&#x27;;\n",
       "    width: 18px;\n",
       "    height: 18px;\n",
       "    line-height: 18px;\n",
       "    background: var(--m2g-hl);\n",
       "    position: absolute;\n",
       "    left: 5px;\n",
       "    top: 5px;\n",
       "    border-radius: 9px;\n",
       "}\n",
       "\n",
       "/* Callback button */\n",
       "#mols2grid .m2g-callback {\n",
       "    width: 28px;\n",
       "    height: 28px;\n",
       "    cursor: pointer;\n",
       "}\n",
       "#mols2grid .m2g-callback::after {\n",
       "    content: &#x27;&#x27;;\n",
       "    display: block;\n",
       "    width: 16px;\n",
       "    height: 16px;\n",
       "    margin: 6px;\n",
       "    border: var(--m2g-border);\n",
       "    border-radius: 2px;\n",
       "    background: var(--m2g-bg) var(--m2g-icn-triangle) no-repeat center;\n",
       "    transform: rotate(-90deg);\n",
       "}\n",
       "\n",
       "/* Image */\n",
       "#mols2grid .m2g-cell .data-img {\n",
       "    padding: 0;\n",
       "}\n",
       "#mols2grid .m2g-cell img,\n",
       "#mols2grid .m2g-cell svg {\n",
       "    max-width: 100%;\n",
       "    height: auto;\n",
       "    padding: 0;\n",
       "}\n",
       "#mols2grid .m2g-cell svg &gt; rect:first-child {\n",
       "    /* Remove the SVG background */\n",
       "    fill: transparent !important;\n",
       "}\n",
       "\n",
       "/* Text below image */\n",
       ".m2g-copy-blink {\n",
       "    animation: m2g-blink var(--m2g-trans) 3;\n",
       "}\n",
       "@keyframes m2g-blink {\n",
       "    0% {\n",
       "        opacity: 1;\n",
       "    }\n",
       "    49% {\n",
       "        opacity: 1;\n",
       "    }\n",
       "    50% {\n",
       "        opacity: 0;\n",
       "    }\n",
       "    100% {\n",
       "        opacity: 0;\n",
       "    }\n",
       "}\n",
       "\n",
       "/* Copyable text */\n",
       ".copy-me {\n",
       "    position: relative;\n",
       "    cursor: pointer;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Modal popup\n",
       " * - - -\n",
       " * Triggered by make_popup_callback()\n",
       " * See https://mols2grid.readthedocs.io/en/latest/notebooks/callbacks.html#Display-a-popup-containing-descriptors\n",
       " */\n",
       "\n",
       "/* Container */\n",
       "#m2g-modal-container {\n",
       "    display: flex;\n",
       "    align-items: center;\n",
       "    justify-content: center;\n",
       "    background: var(--m2g-black-10);\n",
       "    position: fixed;\n",
       "    top: 0;\n",
       "    left: 0;\n",
       "    z-index: 1;\n",
       "    width: 100%;\n",
       "    height: 100%;\n",
       "    \n",
       "    /* Transition */\n",
       "    opacity: 0;\n",
       "    transition: opacity var(--m2g-trans) linear;\n",
       "}\n",
       "\n",
       "/* Modal */\n",
       "#m2g-modal {\n",
       "    background: #fff;\n",
       "    border-radius: var(--m2g-br);\n",
       "    box-shadow: 0 0 30px var(--m2g-black-10);\n",
       "    padding: 20px;\n",
       "    position: relative;\n",
       "    max-width: calc(100% - 80px);\n",
       "    max-height: calc(100% - 80px);\n",
       "    display: flex;\n",
       "    flex-direction: column;\n",
       "    min-width: 26px;\n",
       "\n",
       "    /* Transition */\n",
       "    opacity: 0;\n",
       "    transform: translate(0, 5px);\n",
       "    transition: transform var(--m2g-trans) ease-in-out, opacity var(--m2g-trans) linear;\n",
       "}\n",
       "#m2g-modal .m2g-modal-header {\n",
       "    flex: 0 0 26px;\n",
       "    margin-bottom: 10px;\n",
       "}\n",
       "#m2g-modal .m2g-modal-header h2 {\n",
       "    margin-bottom: 0;\n",
       "}\n",
       "#m2g-modal .m2g-modal-header h2 + p {\n",
       "    font-size: 15px;\n",
       "}\n",
       "#m2g-modal .m2g-modal-body {\n",
       "    flex: 1;\n",
       "    position: relative;\n",
       "}\n",
       "\n",
       "/* Transition */\n",
       "#m2g-modal-container.show {\n",
       "    opacity: 1;\n",
       "}\n",
       "#m2g-modal-container.show #m2g-modal {\n",
       "    opacity: 1;\n",
       "    transform: translate(0, 0);\n",
       "}\n",
       "\n",
       "/* Header + close btn */\n",
       "#m2g-modal h2 {\n",
       "    line-height: 26px;\n",
       "    padding-right: 40px;\n",
       "    text-transform: capitalize;\n",
       "}\n",
       "#m2g-modal h3 {\n",
       "    \n",
       "}\n",
       "#m2g-modal button.close {\n",
       "    background: transparent;\n",
       "    padding: 0;\n",
       "    color: var(--m2g-black);\n",
       "    font-size: 1.5rem;\n",
       "    width: 40px;\n",
       "    height: 40px;\n",
       "    position: absolute;\n",
       "    top: 13px;\n",
       "    right: 13px;\n",
       "    border: none;\n",
       "}\n",
       "\n",
       "/* Image */\n",
       "#m2g-modal .svg-wrap svg {\n",
       "    max-width: 100%;\n",
       "    margin-bottom: 20px;\n",
       "}\n",
       "\n",
       "/* Separator */\n",
       "hr {\n",
       "    width: 100%;\n",
       "    height: 1px;\n",
       "    background: #ddd;\n",
       "    margin: 15px 0;\n",
       "    border: none;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Hover states\n",
       " */\n",
       "@media (hover:hover) {\n",
       "    /* Pagination */\n",
       "    #mols2grid ul.m2g-pagination li:not(.active):not(.disabled):hover {\n",
       "        background: #f0f0f0;\n",
       "        z-index: 1;\n",
       "    }\n",
       "    #mols2grid ul.m2g-pagination li.active + li:hover {\n",
       "        /* Keeping the hover border consiistent */\n",
       "        margin-left: 1px;\n",
       "        border-left: none;\n",
       "        min-width: 40px;\n",
       "    }\n",
       "\n",
       "    /* Dropdowns &amp; search */\n",
       "    #mols2grid .m2g-dropdown:not(:focus-within):hover,\n",
       "    #mols2grid .m2g-search-wrap:not(:focus-within):hover,\n",
       "    #mols2grid .m2g-sort:not(:focus-within) .m2g-order:hover {\n",
       "        background-color: #f0f0f0;\n",
       "    }\n",
       "    #mols2grid .m2g-search-wrap:not(:focus-within):hover {\n",
       "        background: #fff;\n",
       "        border-color: rgba(0,0,0,.3);\n",
       "    }\n",
       "    /* Hocus pocus to have separate hover states for dropdown and arrow */\n",
       "    #mols2grid .m2g-dropdown.m2g-sort:not(:focus-within):hover .m2g-order:not(:hover) + .m2g-display {\n",
       "        background-color: transparent;\n",
       "    }\n",
       "\n",
       "    /* Search options */\n",
       "    #mols2grid .m2g-search-options .m2g-option:not(.sel):hover {\n",
       "        background: rgba(0,0,0,.15);\n",
       "    }\n",
       "\n",
       "    /* Grid */\n",
       "    /* Note: this is in an ::after pseudo element, so the transparent\n",
       "    hover color plays nice with the cell background color. */\n",
       "    #mols2grid .m2g-cell:hover::after {\n",
       "        content: &#x27;&#x27;;\n",
       "        width: 100%;\n",
       "        height: 100%;\n",
       "        position: absolute;\n",
       "        top: 0;\n",
       "        left: 0;\n",
       "        background-color: rgba(0,0,0,0.05);\n",
       "        pointer-events: none;\n",
       "    }\n",
       "\n",
       "    /* info button */\n",
       "    #mols2grid .m2g-info:hover::before {\n",
       "        content: &#x27;i&#x27;;\n",
       "        color: #fff;\n",
       "        width: 18px;\n",
       "        height: 18px;\n",
       "        line-height: 18px;\n",
       "        background: var(--m2g-hl);\n",
       "        position: absolute;\n",
       "        left: 5px;\n",
       "        top: 5px;\n",
       "        border-radius: 9px;\n",
       "    }\n",
       "    \n",
       "    /* Callback button */\n",
       "    #mols2grid .m2g-callback:hover::after {\n",
       "        background-color: var(--m2g-black);\n",
       "        background-image: var(--m2g-icn-triangle-white);\n",
       "        border-color: transparent;\n",
       "    }\n",
       "\n",
       "    /* Copyable text */\n",
       "    .copy-me:hover {\n",
       "        text-decoration: underline;\n",
       "        text-decoration-color: var(--m2g-blue);\n",
       "    }\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Responsive behavior.\n",
       " * - - -\n",
       " * Note: container queries won&#x27;t work in older browsers,\n",
       " * but this is purely aesthetical behavior so that&#x27;s ok.\n",
       " * https://caniuse.com/css-container-queries\n",
       " */\n",
       "\n",
       "/* This sets the msg-list div as reference container */\n",
       "#mols2grid {\n",
       "    container-type: inline-size;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Functions section\n",
       " */\n",
       "\n",
       "/* When there&#x27;s not enough space to put everything in one row, we break it into two.\n",
       " * - - -\n",
       " * 870px = pagination 280 + sort 200 + search 300 + menu 40 + (3*10 gap) = 850 + 20 buffer.\n",
       " * Buffer required because the button width inside the search depends on the font.\n",
       " */\n",
       "@container (max-width: 870px) {\n",
       "    #mols2grid .m2g-functions {\n",
       "        flex-direction: column-reverse;\n",
       "        gap: 10px;\n",
       "    }\n",
       "    #mols2grid .m2g-functions .m2g-row:last-child {\n",
       "        justify-content: flex-end;\n",
       "    }\n",
       "    #mols2grid .m2g-functions .m2g-row:first-child *:last-child {\n",
       "        margin-right: 0;\n",
       "    }\n",
       "}\n",
       "\n",
       "/* When there&#x27;s not enough room for pagination + sort on one row,\n",
       " * we reduce the sort drodpwon width.\n",
       " */\n",
       "@container (max-width: 500px) {\n",
       "    #mols2grid .m2g-functions .m2g-sort {\n",
       "        width: 80px;\n",
       "        flex-basis: 80px;\n",
       "    }\n",
       "    #mols2grid .m2g-functions .m2g-sort .m2g-display {\n",
       "        font-size: 0;\n",
       "        line-height: 0;\n",
       "        padding-right: 0;\n",
       "    }\n",
       "    #mols2grid .m2g-functions .m2g-sort .m2g-display::before {\n",
       "        content: &#x27;Sort&#x27;;\n",
       "        font-size: var(--m2g-fs);\n",
       "        line-height: var(--m2g-h);\n",
       "    }\n",
       "}\n",
       "\n",
       "/* When there&#x27;s not enough room for pagination + reduced sort on one row,\n",
       " * we reduce the pagination width.\n",
       " */\n",
       "@container (max-width: 500px) {\n",
       "    /* We&#x27;re overriding min-width from different\n",
       "    locations, including responsive rules */\n",
       "    #mols2grid ul.m2g-pagination li,\n",
       "    #mols2grid ul.m2g-pagination li:last-child,\n",
       "    #mols2grid ul.m2g-pagination li.active + li:hover {\n",
       "        min-width: 0;\n",
       "    }\n",
       "}\n",
       "\n",
       "/* When there&#x27;s not enough room for searchbar + menu\n",
       " * we scale down the searchbar to fit the container.\n",
       " */\n",
       "@container (max-width: 370px) {\n",
       "    #mols2grid .m2g-functions .m2g-row .m2g-search-wrap {\n",
       "        flex: 1;\n",
       "    }\n",
       "    #mols2grid .m2g-searchbar {\n",
       "        width: calc(100% - 50px);\n",
       "    }\n",
       "    #mols2grid .m2g-search-options {\n",
       "        width: 50px;\n",
       "    }\n",
       "\n",
       "    /* Collapse options in T/M buttons */\n",
       "    #mols2grid .m2g-search-options .m2g-option {\n",
       "        width: 25px;\n",
       "        text-align: center;\n",
       "        padding: 0;\n",
       "        overflow: hidden;\n",
       "    }\n",
       "    #mols2grid .m2g-search-options .m2g-option:first-child::before {\n",
       "        content: &#x27;T\\A&#x27;\n",
       "    }\n",
       "    #mols2grid .m2g-search-options .m2g-option:last-child::before {\n",
       "        content: &#x27;S\\A&#x27;\n",
       "    }\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Grid\n",
       " */\n",
       "\n",
       "/* When there&#x27;s room for 5 columns, fall back to 4 */\n",
       "@container (min-width: 519px) and (max-width: 779px) {\n",
       "    #mols2grid .m2g-cell {\n",
       "        flex-basis: calc(100% / 4);\n",
       "    }\n",
       "}\n",
       "\n",
       "/* When there&#x27;s room for 7-11 columns, fall back to 6 */\n",
       "@container (min-width: 779px) and (max-width: 1559px) {\n",
       "    #mols2grid .m2g-cell {\n",
       "        flex-basis: calc(100% / 6);\n",
       "    }\n",
       "}\n",
       "\n",
       "/* When there&#x27;s room for 13+ columns, fall back to 12 */\n",
       "@container (min-width: 1559px) {\n",
       "    #mols2grid .m2g-cell {\n",
       "        flex-basis: calc(100% / 12);\n",
       "    }\n",
       "}\n",
       "\n",
       "            /* Custom CSS */\n",
       "            \n",
       "        &lt;/style&gt;\n",
       "        &lt;script src=&quot;https://cdnjs.cloudflare.com/ajax/libs/list.js/2.3.1/list.min.js&quot;&gt;&lt;/script&gt;\n",
       "&lt;script src=&quot;https://code.jquery.com/jquery-3.6.0.min.js&quot; integrity=&quot;sha256-/xUj+3OJU5yExlq6GSYGSHk7tPXikynS7ogEvDej/m4=&quot; crossorigin=&quot;anonymous&quot;&gt;&lt;/script&gt;\n",
       "&lt;script src=&quot;https://unpkg.com/@rdkit/rdkit@2022.3.1/Code/MinimalLib/dist/RDKit_minimal.js&quot;&gt;&lt;/script&gt;\n",
       "        &lt;script&gt;\n",
       "    // Set iframe height to fit content.\n",
       "    function fitIframe(iframe) {\n",
       "        // Ignore when there&#x27;s no iframe\n",
       "        if (!iframe) return\n",
       "\n",
       "        // Only fit height when no specific height was given.\n",
       "        if (iframe.getAttribute(&#x27;height&#x27;)) return;\n",
       "\n",
       "        // Initial fit + refit whenever the window width changes.\n",
       "        _fit()\n",
       "        $(window).on(&#x27;resize&#x27;, function() {\n",
       "            if (window.innerWidth != window.prevInnerWidth) {\n",
       "                window.prevInnerWidth = window.innerWidth\n",
       "                _fit();\n",
       "            }\n",
       "        })\n",
       "\n",
       "        // Fit iframe height to content height.\n",
       "        function _fit() {\n",
       "            var height = iframe.contentDocument.body.scrollHeight + 18 + &#x27;px&#x27;;\n",
       "            iframe.style.height = height;\n",
       "        }\n",
       "    }\n",
       "&lt;/script&gt;\n",
       "\n",
       "&lt;!-- prettier-ignore --&gt;\n",
       "&lt;script src=&quot;https://cdn.jsdelivr.net/npm/bootstrap@4.6.0/dist/js/bootstrap.bundle.min.js&quot; integrity=&quot;sha384-Piv4xVNRyMGpqkS2by6br4gNJ7DXjqk09RmUpJ8jgGtD7zP9yug3goQfGII0yAns&quot; crossorigin=&quot;anonymous&quot;&gt;&lt;/script&gt;\n",
       "        \n",
       "        &lt;!-- Custom header --&gt;\n",
       "        \n",
       "\n",
       "\n",
       "\n",
       "\n",
       "    &lt;/head&gt;\n",
       "    &lt;body class=&quot;m2g-inside-iframe&quot;&gt;\n",
       "\n",
       "\n",
       "\n",
       "        &lt;div id=&quot;mols2grid&quot; class=&quot;grid-default&quot;&gt;\n",
       "            &lt;!-- Pagination &amp; search --&gt;\n",
       "            &lt;div class=&quot;m2g-functions&quot;&gt;\n",
       "                \n",
       "                &lt;div class=&quot;m2g-row&quot;&gt;\n",
       "                    &lt;!-- Pagination --&gt;\n",
       "                    &lt;ul class=&quot;m2g-pagination&quot; class=&quot;d-flex&quot;&gt;&lt;/ul&gt;\n",
       "                    &lt;div class=&quot;m2g-gap&quot;&gt;&lt;/div&gt;\n",
       "\n",
       "                    &lt;!-- Sort dropdown --&gt;\n",
       "                    &lt;div class=&quot;m2g-dropdown m2g-sort&quot;&gt;\n",
       "                        &lt;select&gt;\n",
       "                            \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;mols2grid-id&quot; selected&gt;Index&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-Type&quot;&gt;Type&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                            \n",
       "                            &lt;option value=&quot;checkbox&quot;&gt;Selected&lt;/option&gt;\n",
       "                            \n",
       "                        &lt;/select&gt;\n",
       "                        &lt;div class=&quot;m2g-order&quot;&gt;&lt;/div&gt;\n",
       "                        &lt;div class=&quot;m2g-display&quot;&gt;\n",
       "                            Index\n",
       "                        &lt;/div&gt;\n",
       "                    &lt;/div&gt;\n",
       "                &lt;/div&gt;\n",
       "                &lt;div class=&quot;m2g-row&quot;&gt;\n",
       "                    &lt;!-- Search bar --&gt;\n",
       "                    &lt;div class=&quot;m2g-search-wrap&quot;&gt;\n",
       "                        &lt;input\n",
       "                            type=&quot;text&quot;\n",
       "                            class=&quot;m2g-searchbar form-control&quot;\n",
       "                            placeholder=&quot;Search&quot;\n",
       "                            aria-label=&quot;Search&quot;\n",
       "                            aria-describedby=&quot;basic-addon1&quot;\n",
       "                        /&gt;\n",
       "                        &lt;div class=&quot;m2g-search-options&quot;&gt;\n",
       "                            &lt;div class=&quot;m2g-option m2g-search-text sel&quot;&gt;Text&lt;/div&gt;\n",
       "                            &lt;div class=&quot;m2g-option m2g-search-smarts&quot;&gt;SMARTS&lt;/div&gt;\n",
       "                        &lt;/div&gt;\n",
       "                    &lt;/div&gt;\n",
       "\n",
       "                    &lt;!-- Action dropdown --&gt;\n",
       "                    &lt;div class=&quot;m2g-dropdown m2g-actions&quot;&gt;\n",
       "                        &lt;select&gt;\n",
       "                            &lt;option hidden&gt;-&lt;/option&gt;\n",
       "                            &lt;option value=&quot;select-all&quot;&gt;Select all&lt;/option&gt;\n",
       "                            &lt;option value=&quot;select-matching&quot;&gt;Select matching&lt;/option&gt;\n",
       "                            &lt;option value=&quot;unselect-all&quot;&gt;Unselect all&lt;/option&gt;\n",
       "                            &lt;option value=&quot;invert&quot;&gt;Invert&lt;/option&gt;\n",
       "                            &lt;option value=&quot;copy&quot;&gt;Copy to clipboard&lt;/option&gt;\n",
       "                            &lt;option value=&quot;save-smiles&quot;&gt;Save SMILES&lt;/option&gt;\n",
       "                            &lt;option value=&quot;save-csv&quot;&gt;Save CSV&lt;/option&gt;\n",
       "                        &lt;/select&gt;\n",
       "                        &lt;div class=&quot;m2g-icon&quot;&gt;\n",
       "                            &lt;svg width=&quot;20&quot; height=&quot;20&quot; viewBox=&quot;0 0 20 20&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot;&gt;\n",
       "                                &lt;path d=&quot;M11.5 4C11.5 4.82843 10.8284 5.5 10 5.5C9.17157 5.5 8.5 4.82843 8.5 4C8.5 3.17157 9.17157 2.5 10 2.5C10.8284 2.5 11.5 3.17157 11.5 4ZM11.5 10C11.5 10.8284 10.8284 11.5 10 11.5C9.17157 11.5 8.5 10.8284 8.5 10C8.5 9.17157 9.17157 8.5 10 8.5C10.8284 8.5 11.5 9.17157 11.5 10ZM10 17.5C10.8284 17.5 11.5 16.8284 11.5 16C11.5 15.1716 10.8284 14.5 10 14.5C9.17157 14.5 8.5 15.1716 8.5 16C8.5 16.8284 9.17157 17.5 10 17.5Z&quot;/&gt;\n",
       "                            &lt;/svg&gt;\n",
       "                        &lt;/div&gt;\n",
       "                    &lt;/div&gt;\n",
       "                &lt;/div&gt;\n",
       "            &lt;/div&gt;\n",
       "\n",
       "            &lt;!-- Grid --&gt;\n",
       "            \n",
       "            &lt;div class=&quot;m2g-list&quot;&gt;&lt;div class=&quot;m2g-cell&quot; data-mols2grid-id=&quot;0&quot; tabindex=&quot;0&quot;&gt;&lt;div class=&quot;m2g-cb-wrap&quot;&gt;&lt;input type=&quot;checkbox&quot; tabindex=&quot;-1&quot; class=&quot;position-relative float-left cached_checkbox&quot;&gt;&lt;div class=&quot;m2g-cb&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data-mols2grid-id-display&quot;&gt;&lt;/div&gt;&lt;/div&gt;&lt;div class=&quot;m2g-cell-actions&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-img copy-me&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-Type copy-me&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-SMILES copy-me&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;/div&gt;&lt;/div&gt;\n",
       "        &lt;/div&gt;\n",
       "        &lt;script&gt;\n",
       "            // list.js\n",
       "var listObj = new List(&#x27;mols2grid&#x27;, {\n",
       "    listClass: &#x27;m2g-list&#x27;,\n",
       "    valueNames: [{data: [&#x27;mols2grid-id&#x27;]}, &#x27;data-img&#x27;, &#x27;data-Type&#x27;, &#x27;data-SMILES&#x27;, &#x27;data-mols2grid-id&#x27;, &#x27;data-mols2grid-id-display&#x27;],\n",
       "    item: &#x27;&lt;div class=&quot;m2g-cell&quot; data-mols2grid-id=&quot;0&quot; tabindex=&quot;0&quot;&gt;&lt;div class=&quot;m2g-cb-wrap&quot;&gt;&lt;input type=&quot;checkbox&quot; tabindex=&quot;-1&quot; class=&quot;position-relative float-left cached_checkbox&quot;&gt;&lt;div class=&quot;m2g-cb&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data-mols2grid-id-display&quot;&gt;&lt;/div&gt;&lt;/div&gt;&lt;div class=&quot;m2g-cell-actions&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-img copy-me&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-Type copy-me&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-SMILES copy-me&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;/div&gt;&#x27;,\n",
       "    page: 24,\n",
       "    pagination: {\n",
       "        paginationClass: &quot;m2g-pagination&quot;,\n",
       "        item: &#x27;&lt;li class=&quot;page-item&quot;&gt;&lt;a class=&quot;page page-link&quot; href=&quot;#&quot; onclick=&quot;event.preventDefault()&quot;&gt;&lt;/a&gt;&lt;/li&gt;&#x27;,\n",
       "        innerWindow: 1,\n",
       "        outerWindow: 1,\n",
       "    },\n",
       "});\n",
       "listObj.remove(&quot;mols2grid-id&quot;, &quot;0&quot;);\n",
       "listObj.add([{&quot;data-img&quot;: null, &quot;data-Type&quot;: &quot;primary_amine&quot;, &quot;data-SMILES&quot;: &quot;CNC(=O)c1n[nH]c(N)n1&quot;, &quot;mols2grid-id&quot;: 0, &quot;data-mols2grid-id-display&quot;: 0}, {&quot;data-img&quot;: null, &quot;data-Type&quot;: &quot;primary_amine&quot;, &quot;data-SMILES&quot;: &quot;N=C(N)CN1CC[C@H](O)C1&quot;, &quot;mols2grid-id&quot;: 1, &quot;data-mols2grid-id-display&quot;: 1}, {&quot;data-img&quot;: null, &quot;data-Type&quot;: &quot;primary_amine&quot;, &quot;data-SMILES&quot;: &quot;COC[C@@H](O)CN&quot;, &quot;mols2grid-id&quot;: 2, &quot;data-mols2grid-id-display&quot;: 2}, {&quot;data-img&quot;: null, &quot;data-Type&quot;: &quot;primary_amine&quot;, &quot;data-SMILES&quot;: &quot;NC(=O)CN1CCOCC1&quot;, &quot;mols2grid-id&quot;: 3, &quot;data-mols2grid-id-display&quot;: 3}, {&quot;data-img&quot;: null, &quot;data-Type&quot;: &quot;primary_amine&quot;, &quot;data-SMILES&quot;: &quot;CNC(=S)NC(=N)N&quot;, &quot;mols2grid-id&quot;: 4, &quot;data-mols2grid-id-display&quot;: 4}, {&quot;data-img&quot;: null, &quot;data-Type&quot;: &quot;primary_amine&quot;, &quot;data-SMILES&quot;: &quot;N[C@H]1COC[C@@H]1O&quot;, &quot;mols2grid-id&quot;: 5, &quot;data-mols2grid-id-display&quot;: 5}, {&quot;data-img&quot;: null, &quot;data-Type&quot;: &quot;primary_amine&quot;, &quot;data-SMILES&quot;: &quot;CN(C)C[C@@H](N)C(=O)O&quot;, &quot;mols2grid-id&quot;: 6, &quot;data-mols2grid-id-display&quot;: 6}, {&quot;data-img&quot;: null, &quot;data-Type&quot;: &quot;primary_amine&quot;, &quot;data-SMILES&quot;: &quot;Nc1nnn(CC(=O)O)n1&quot;, &quot;mols2grid-id&quot;: 7, &quot;data-mols2grid-id-display&quot;: 7}, {&quot;data-img&quot;: null, &quot;data-Type&quot;: &quot;primary_amine&quot;, &quot;data-SMILES&quot;: &quot;NC(=O)c1ncc[nH]c1=O&quot;, &quot;mols2grid-id&quot;: 8, &quot;data-mols2grid-id-display&quot;: 8}, {&quot;data-img&quot;: null, &quot;data-Type&quot;: &quot;primary_amine&quot;, &quot;data-SMILES&quot;: &quot;N[C@H](CO)C(=O)O&quot;, &quot;mols2grid-id&quot;: 9, &quot;data-mols2grid-id-display&quot;: 9}, {&quot;data-img&quot;: null, &quot;data-Type&quot;: &quot;carboxylic_acid&quot;, &quot;data-SMILES&quot;: &quot;N=C(N)NC[C@@H](N)C(=O)O&quot;, &quot;mols2grid-id&quot;: 10, &quot;data-mols2grid-id-display&quot;: 10}, {&quot;data-img&quot;: null, &quot;data-Type&quot;: &quot;carboxylic_acid&quot;, &quot;data-SMILES&quot;: &quot;CN(C)C[C@@H](N)C(=O)O&quot;, &quot;mols2grid-id&quot;: 11, &quot;data-mols2grid-id-display&quot;: 11}, {&quot;data-img&quot;: null, &quot;data-Type&quot;: &quot;carboxylic_acid&quot;, &quot;data-SMILES&quot;: &quot;Nc1nnn(CC(=O)O)n1&quot;, &quot;mols2grid-id&quot;: 12, &quot;data-mols2grid-id-display&quot;: 12}, {&quot;data-img&quot;: null, &quot;data-Type&quot;: &quot;carboxylic_acid&quot;, &quot;data-SMILES&quot;: &quot;COC(=O)[C@@H](O)CC(=O)O&quot;, &quot;mols2grid-id&quot;: 13, &quot;data-mols2grid-id-display&quot;: 13}, {&quot;data-img&quot;: null, &quot;data-Type&quot;: &quot;carboxylic_acid&quot;, &quot;data-SMILES&quot;: &quot;N=C(N)NC[C@H](N)C(=O)O&quot;, &quot;mols2grid-id&quot;: 14, &quot;data-mols2grid-id-display&quot;: 14}, {&quot;data-img&quot;: null, &quot;data-Type&quot;: &quot;carboxylic_acid&quot;, &quot;data-SMILES&quot;: &quot;N[C@H](CO)C(=O)O&quot;, &quot;mols2grid-id&quot;: 15, &quot;data-mols2grid-id-display&quot;: 15}, {&quot;data-img&quot;: null, &quot;data-Type&quot;: &quot;carboxylic_acid&quot;, &quot;data-SMILES&quot;: &quot;NCC[C@H](N)C(=O)O&quot;, &quot;mols2grid-id&quot;: 16, &quot;data-mols2grid-id-display&quot;: 16}, {&quot;data-img&quot;: null, &quot;data-Type&quot;: &quot;carboxylic_acid&quot;, &quot;data-SMILES&quot;: &quot;C[C@@H](O)[C@H](N)C(=O)O&quot;, &quot;mols2grid-id&quot;: 17, &quot;data-mols2grid-id-display&quot;: 17}, {&quot;data-img&quot;: null, &quot;data-Type&quot;: &quot;carboxylic_acid&quot;, &quot;data-SMILES&quot;: &quot;NC(=O)[C@H](N)CCC(=O)O&quot;, &quot;mols2grid-id&quot;: 18, &quot;data-mols2grid-id-display&quot;: 18}, {&quot;data-img&quot;: null, &quot;data-Type&quot;: &quot;carboxylic_acid&quot;, &quot;data-SMILES&quot;: &quot;NCC(=O)NCCC(=O)O&quot;, &quot;mols2grid-id&quot;: 19, &quot;data-mols2grid-id-display&quot;: 19}, {&quot;data-img&quot;: null, &quot;data-Type&quot;: &quot;aminobenzoic_acid&quot;, &quot;data-SMILES&quot;: &quot;Nc1c(C(=O)O)[nH]c(=O)[nH]c1=O&quot;, &quot;mols2grid-id&quot;: 20, &quot;data-mols2grid-id-display&quot;: 20}, {&quot;data-img&quot;: null, &quot;data-Type&quot;: &quot;aminobenzoic_acid&quot;, &quot;data-SMILES&quot;: &quot;Cn1c(N)c(C(=O)O)c(=O)n(C)c1=O&quot;, &quot;mols2grid-id&quot;: 21, &quot;data-mols2grid-id-display&quot;: 21}, {&quot;data-img&quot;: null, &quot;data-Type&quot;: &quot;aminobenzoic_acid&quot;, &quot;data-SMILES&quot;: &quot;Nc1[nH][nH]c(=O)c1C(=O)O&quot;, &quot;mols2grid-id&quot;: 22, &quot;data-mols2grid-id-display&quot;: 22}, {&quot;data-img&quot;: null, &quot;data-Type&quot;: &quot;aminobenzoic_acid&quot;, &quot;data-SMILES&quot;: &quot;Nc1nc(C(=O)O)c(N)c(=O)[nH]1&quot;, &quot;mols2grid-id&quot;: 23, &quot;data-mols2grid-id-display&quot;: 23}, {&quot;data-img&quot;: null, &quot;data-Type&quot;: &quot;aminobenzoic_acid&quot;, &quot;data-SMILES&quot;: &quot;Cn1ncc(N)c1C(=O)O&quot;, &quot;mols2grid-id&quot;: 24, &quot;data-mols2grid-id-display&quot;: 24}, {&quot;data-img&quot;: null, &quot;data-Type&quot;: &quot;aminobenzoic_acid&quot;, &quot;data-SMILES&quot;: &quot;Nc1nc(N)c(C(=O)O)nc1Cl&quot;, &quot;mols2grid-id&quot;: 25, &quot;data-mols2grid-id-display&quot;: 25}, {&quot;data-img&quot;: null, &quot;data-Type&quot;: &quot;aminobenzoic_acid&quot;, &quot;data-SMILES&quot;: &quot;Nc1cnncc1C(=O)O&quot;, &quot;mols2grid-id&quot;: 26, &quot;data-mols2grid-id-display&quot;: 26}, {&quot;data-img&quot;: null, &quot;data-Type&quot;: &quot;aminobenzoic_acid&quot;, &quot;data-SMILES&quot;: &quot;Cn1ncc(C(=O)O)c1N&quot;, &quot;mols2grid-id&quot;: 27, &quot;data-mols2grid-id-display&quot;: 27}, {&quot;data-img&quot;: null, &quot;data-Type&quot;: &quot;aminobenzoic_acid&quot;, &quot;data-SMILES&quot;: &quot;Cn1c(N)c(C(=O)O)cnc1=O&quot;, &quot;mols2grid-id&quot;: 28, &quot;data-mols2grid-id-display&quot;: 28}, {&quot;data-img&quot;: null, &quot;data-Type&quot;: &quot;aminobenzoic_acid&quot;, &quot;data-SMILES&quot;: &quot;Nc1cncnc1C(=O)O&quot;, &quot;mols2grid-id&quot;: 29, &quot;data-mols2grid-id-display&quot;: 29}]);\n",
       "\n",
       "\n",
       "// filter\n",
       "if (window.parent.mols2grid_lists === undefined) {\n",
       "    window.parent.mols2grid_lists = {};\n",
       "}\n",
       "window.parent.mols2grid_lists[&quot;default&quot;] = listObj;\n",
       "\n",
       "\n",
       "// selection\n",
       "class MolStorage extends Map {\n",
       "    multi_set(_id, _smiles) {\n",
       "        for (let i = 0; i &lt; _id.length; i++) {\n",
       "            this.set(_id[i], _smiles[i])\n",
       "        }\n",
       "    }\n",
       "    multi_del(_id) {\n",
       "        for (let i = 0; i &lt; _id.length; i++) {\n",
       "            this.delete(_id[i])\n",
       "        }\n",
       "    }\n",
       "    to_dict() {\n",
       "        var content = &#x27;{&#x27;\n",
       "        for (let [key, value] of this) {\n",
       "            content += key + &#x27;:&#x27; + JSON.stringify(value) + &#x27;,&#x27;\n",
       "        }\n",
       "        content = content.length &gt; 1 ? content.slice(0, -1) : content\n",
       "        content += &#x27;}&#x27;\n",
       "        return content\n",
       "    }\n",
       "    to_keys() {\n",
       "        var content = []\n",
       "        for (let [key] of this) {\n",
       "            content.push(key)\n",
       "        }\n",
       "        return content\n",
       "    }\n",
       "    download_smi(fileName, allItems) {\n",
       "        var content = &#x27;&#x27;\n",
       "\n",
       "        if (allItems) {\n",
       "            // Gather all smiles\n",
       "            for (var item of allItems) {\n",
       "                var smiles = item.values()[&#x27;data-SMILES&#x27;]\n",
       "                var id = item.values()[&#x27;mols2grid-id&#x27;]\n",
       "                content += smiles + &#x27; &#x27; + id + &#x27;\\n&#x27;\n",
       "            }\n",
       "        } else {\n",
       "            // Gather selected smiles\n",
       "            for (let [key, value] of this) {\n",
       "                content += value + &#x27; &#x27; + key + &#x27;\\n&#x27;\n",
       "            }\n",
       "        }\n",
       "\n",
       "        var a = document.createElement(&#x27;a&#x27;)\n",
       "        var file = new Blob([content], { type: &#x27;text/plain&#x27; })\n",
       "        a.href = URL.createObjectURL(file)\n",
       "        a.download = fileName\n",
       "        a.click()\n",
       "        a.remove()\n",
       "    }\n",
       "}\n",
       "var SELECTION = new MolStorage();\n",
       "\n",
       "\n",
       "\n",
       "// kernel\n",
       "function add_selection(grid_id, _id, smiles) {\n",
       "    SELECTION.multi_set(_id, smiles);\n",
       "    let model = window.parent[&quot;_MOLS2GRID_&quot; + grid_id];\n",
       "    if (model) {\n",
       "        model.set(&quot;selection&quot;, SELECTION.to_dict());\n",
       "        model.save_changes();\n",
       "    }\n",
       "}\n",
       "function del_selection(grid_id, _id) {\n",
       "    SELECTION.multi_del(_id);\n",
       "    let model = window.parent[&quot;_MOLS2GRID_&quot; + grid_id];\n",
       "    if (model) {\n",
       "        model.set(&quot;selection&quot;, SELECTION.to_dict());\n",
       "        model.save_changes();\n",
       "    }\n",
       "}\n",
       "if (window.parent.IPython !== undefined) {\n",
       "    // Jupyter notebook\n",
       "    var kernel_env = &quot;jupyter&quot;;\n",
       "} else if (window.parent.google !== undefined) {\n",
       "    // Google colab\n",
       "    var kernel_env = &quot;colab&quot;;\n",
       "} else {\n",
       "    var kernel_env = null;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "// sort\n",
       "var sortField = &#x27;mols2grid-id&#x27;\n",
       "var sortOrder = &#x27;asc&#x27;\n",
       "\n",
       "// Sort dropdown\n",
       "$(&#x27;#mols2grid .m2g-sort select&#x27;).change(sort)\n",
       "\n",
       "// Sort order\n",
       "$(&#x27;#mols2grid .m2g-order&#x27;).click(flipSort)\n",
       "\n",
       "function sort(e) {\n",
       "    if (e) {\n",
       "        sortField = e.target.value\n",
       "        var selectedOption = e.target.options[e.target.selectedIndex]\n",
       "        var sortFieldDisplay = selectedOption.text\n",
       "    }\n",
       "\n",
       "    // Sort\n",
       "    if (sortField == &#x27;checkbox&#x27;) {\n",
       "        listObj.sort(&#x27;mols2grid-id&#x27;, {order: sortOrder, sortFunction: checkboxSort})\n",
       "    } else {\n",
       "        listObj.sort(sortField, {order: sortOrder, sortFunction: mols2gridSortFunction})\n",
       "    }\n",
       "\n",
       "    // Update UI.\n",
       "    $(this).parent().find(&#x27;.m2g-display&#x27;).text(sortFieldDisplay)\n",
       "}\n",
       "\n",
       "// prettier-ignore\n",
       "function flipSort() {\n",
       "    $(this).parent().removeClass(&#x27;m2d-arrow-&#x27; + sortOrder)\n",
       "    sortOrder = sortOrder === &#x27;desc&#x27; ? &#x27;asc&#x27; : &#x27;desc&#x27;\n",
       "    $(this).parent().addClass(&#x27;m2d-arrow-&#x27; + sortOrder)\n",
       "    sort()\n",
       "}\n",
       "\n",
       "function mols2gridSortFunction(itemA, itemB, options) {\n",
       "    var x = itemA.values()[options.valueName]\n",
       "    var y = itemB.values()[options.valueName]\n",
       "    if (typeof x === &#x27;number&#x27;) {\n",
       "        if (isFinite(x - y)) {\n",
       "            return x - y\n",
       "        } else {\n",
       "            return isFinite(x) ? -1 : 1\n",
       "        }\n",
       "    } else {\n",
       "        x = x ? x.toLowerCase() : x\n",
       "        y = y ? y.toLowerCase() : y\n",
       "        return x &lt; y ? -1 : x &gt; y ? 1 : 0\n",
       "    }\n",
       "}\n",
       "function checkboxSort(itemA, itemB, options) {\n",
       "    if (itemA.elm !== undefined) {\n",
       "        var checkedA = itemA.elm.querySelector(&#x27;input[type=checkbox]&#x27;).checked\n",
       "        if (itemB.elm !== undefined) {\n",
       "            var checkedB = itemB.elm.querySelector(&#x27;input[type=checkbox]&#x27;).checked\n",
       "            if (checkedA &amp;&amp; !checkedB) {\n",
       "                return -1\n",
       "            } else if (!checkedA &amp;&amp; checkedB) {\n",
       "                return 1\n",
       "            } else {\n",
       "                return 0\n",
       "            }\n",
       "        } else {\n",
       "            return -1\n",
       "        }\n",
       "    } else if (itemB.elm !== undefined) {\n",
       "        return 1\n",
       "    } else {\n",
       "        return 0\n",
       "    }\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "// grid interactions (select, click, tooltip, key events)\n",
       "// Check if selection UI is supported.\n",
       "var supportSelection = eval(&#x27;True&#x27;.toLowerCase());\n",
       "\n",
       "listObj.on(&quot;updated&quot;, initInteraction);\n",
       "\n",
       "// (Re)initialiuze all grid interaction every time the grid changes.\n",
       "function initInteraction(list) {\n",
       "    initCellClick()\n",
       "    initToolTip()\n",
       "    initKeyboard()\n",
       "    if (supportSelection) initCheckbox()\n",
       "\n",
       "\n",
       "    // Hide pagination if there is only one page.\n",
       "    if (listObj.matchingItems.length &lt;= listObj.page) {\n",
       "        $(&#x27;#mols2grid .m2g-pagination&#x27;).hide()\n",
       "    } else {\n",
       "        $(&#x27;#mols2grid .m2g-pagination&#x27;).show()\n",
       "    }\n",
       "\n",
       "    // Add a bunch of phantom cells.\n",
       "    // These are used as filler to make sure that\n",
       "    // no grid cells need to be resized when there&#x27;s\n",
       "    // not enough results to fill the row.\n",
       "    $(&#x27;#mols2grid .m2g-list&#x27;).append(&#x27;&lt;div class=&quot;m2g-cell m2g-phantom&quot;&gt;&lt;/div&gt;&#x27;.repeat(11));\n",
       "}\n",
       "\n",
       "// Cell click handler.\n",
       "function initCellClick() {\n",
       "    $(&#x27;#mols2grid .m2g-cell&#x27;).off(&#x27;click&#x27;).click(function(e) {\n",
       "        if ($(e.target).hasClass(&#x27;m2g-info&#x27;) || $(e.target).is(&#x27;:checkbox&#x27;)) {\n",
       "            // Info button / Checkbox --&gt; do nothing.\n",
       "        } else if ($(e.target).is(&#x27;div&#x27;) &amp;&amp; $(e.target).hasClass(&#x27;data&#x27;)) {\n",
       "            // Data string --&gt; copy text.\n",
       "            copyOnClick(e.target)\n",
       "        } else if ($(e.target).hasClass(&#x27;m2g-callback&#x27;)) {\n",
       "            // Callback button.\n",
       "            onCallbackButtonClick(e.target)\n",
       "        } else {\n",
       "            // Outside checkbox --&gt; toggle the checkbox.\n",
       "            if (supportSelection) {\n",
       "                var chkbox = $(this).find(&#x27;input:checkbox&#x27;)[0]\n",
       "                chkbox.checked = !chkbox.checked\n",
       "                $(chkbox).trigger(&#x27;change&#x27;)\n",
       "            }\n",
       "        }\n",
       "    })\n",
       "}\n",
       "\n",
       "// Store an element&#x27;s text content in the clipboard.\n",
       "function copyOnClick(target) {\n",
       "    var text = $(target).text()\n",
       "    navigator.clipboard.writeText(text)\n",
       "\n",
       "    // Blink the cell to indicate that the text was copied.\n",
       "    $(target).addClass(&#x27;m2g-copy-blink&#x27;)\n",
       "    setTimeout(function() {\n",
       "        $(target).removeClass(&#x27;m2g-copy-blink&#x27;)\n",
       "    }, 450)\n",
       "}\n",
       "\n",
       "// Keyboard actions.\n",
       "function initKeyboard() {\n",
       "    // Disable scroll when pressing UP/DOWN arrows\n",
       "    $(&#x27;#mols2grid .m2g-cell&#x27;).off(&#x27;keydown&#x27;).keydown(function(e) {\n",
       "        if (e.which == 38 || e.which == 40) {\n",
       "            e.preventDefault()\n",
       "        }\n",
       "    })\n",
       "\n",
       "    $(&#x27;#mols2grid .m2g-cell&#x27;).off(&#x27;keyup&#x27;).keyup(function(e) {\n",
       "        var chkbox = $(this).find(&#x27;input:checkbox&#x27;)[0]\n",
       "        if (e.which == 13) {\n",
       "            // ENTER: toggle\n",
       "            chkbox.checked = !chkbox.checked\n",
       "            $(chkbox).trigger(&#x27;change&#x27;)\n",
       "        } else if (e.which == 27 || e.which == 8) {\n",
       "            // ESC/BACKSPACE: unselect\n",
       "            chkbox.checked = false\n",
       "            $(chkbox).trigger(&#x27;change&#x27;)\n",
       "        } else if (e.which == 37) {\n",
       "            // LEFT\n",
       "            $(this).prev().focus()\n",
       "        } else if (e.which == 39) {\n",
       "            // RIGHT\n",
       "            $(this).next().focus()\n",
       "        } else if (e.which == 38 || e.which == 40) {\n",
       "            var containerWidth = $(this).parent().outerWidth()\n",
       "            var cellWidth = $(this).outerWidth() + parseInt($(this).css(&#x27;marginLeft&#x27;)) * 2\n",
       "            var columns = Math.round(containerWidth / cellWidth)\n",
       "            var index = $(this).index()\n",
       "            if (e.which == 38) {\n",
       "                // UP\n",
       "                var indexAbove = Math.max(index - columns, 0)\n",
       "                $(this).parent().children().eq(indexAbove).focus()\n",
       "            } else if (e.which == 40) {\n",
       "                // DOWN    \n",
       "                var total = $(this).parent().children().length\n",
       "                var indexBelow = Math.min(index + columns, total)\n",
       "                $(this).parent().children().eq(indexBelow).focus()\n",
       "            }\n",
       "        }\n",
       "    })\n",
       "}\n",
       "\n",
       "// Show tooltip when hovering the info icon.\n",
       "function initToolTip() {\n",
       "    $(&#x27;#mols2grid .m2g-info&#x27;).off(&#x27;mouseenter&#x27;).off(&#x27;mouseleave&#x27;).off(&#x27;click&#x27;).mouseenter(function() {\n",
       "        // Show on enter\n",
       "        $(this).closest(&#x27;.m2g-cell&#x27;).find(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover(&#x27;show&#x27;)\n",
       "        $(&#x27;body &gt; .popover&#x27;).click(function(e) {\n",
       "            if ($(e.target).hasClass(&#x27;copy-me&#x27;)) {\n",
       "                copyOnClick(e.target)\n",
       "            } else if ($(e.target).is(&#x27;button&#x27;)) {\n",
       "                \n",
       "            }\n",
       "        })\n",
       "    }).mouseleave(function() {\n",
       "        // Hide on leave, unless sticky.\n",
       "        if (!$(this).closest(&#x27;.m2g-cell&#x27;).hasClass(&#x27;m2g-keep-tooltip&#x27;)) {\n",
       "            $(this).closest(&#x27;.m2g-cell&#x27;).find(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover(&#x27;hide&#x27;)\n",
       "        }\n",
       "    }).click(function() {\n",
       "        // Toggle sticky on click.\n",
       "        $(this).closest(&#x27;.m2g-cell&#x27;).toggleClass(&#x27;m2g-keep-tooltip&#x27;)\n",
       "\n",
       "        // Hide tooltip when sticky was turned off.\n",
       "        if ($(this).closest(&#x27;.m2g-cell&#x27;).hasClass(&#x27;m2g-keep-tooltip&#x27;)) {\n",
       "            $(this).closest(&#x27;.m2g-cell&#x27;).find(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover(&#x27;show&#x27;)\n",
       "        } else if (!$(this).closest(&#x27;.m2g-cell&#x27;).hasClass(&#x27;m2g-keep-tooltip&#x27;)) {\n",
       "            $(this).closest(&#x27;.m2g-cell&#x27;).find(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover(&#x27;hide&#x27;)\n",
       "        }\n",
       "    })\n",
       "}\n",
       "\n",
       "// Update selection on checkbox click.\n",
       "function initCheckbox() {\n",
       "    $(&quot;input:checkbox&quot;).off(&#x27;change&#x27;).change(function() {\n",
       "        var _id = parseInt($(this).closest(&quot;.m2g-cell&quot;).attr(&quot;data-mols2grid-id&quot;));\n",
       "        if (this.checked) {\n",
       "            var _smiles = $($(this).closest(&quot;.m2g-cell&quot;).children(&quot;.data-SMILES&quot;)[0]).text();\n",
       "            add_selection(&quot;default&quot;, [_id], [_smiles]);\n",
       "        } else {\n",
       "            del_selection(&quot;default&quot;, [_id]);\n",
       "        }\n",
       "    });\n",
       "}\n",
       "\n",
       "// Callback button\n",
       "function onCallbackButtonClick(target) {\n",
       "    var data = {}\n",
       "    data[&quot;mols2grid-id&quot;] = parseInt($(target).closest(&quot;.m2g-cell&quot;)\n",
       "                                            .attr(&quot;data-mols2grid-id&quot;));\n",
       "    data[&quot;img&quot;] = $(target).parent().siblings(&quot;.data-img&quot;).eq(0).get(0).innerHTML;\n",
       "    $(target).parent().siblings(&quot;.data&quot;).not(&quot;.data-img&quot;).each(function() {\n",
       "        let name = this.className.split(&quot; &quot;)\n",
       "            .filter(cls =&gt; cls.startsWith(&quot;data-&quot;))[0]\n",
       "            .substring(5);\n",
       "        data[name] = this.innerHTML;\n",
       "    });\n",
       "\n",
       "    \n",
       "    // Call custom js callback.\n",
       "    None\n",
       "    \n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Actions\n",
       " */\n",
       "\n",
       "// Listen to action dropdown.\n",
       "$(&#x27;#mols2grid .m2g-actions select&#x27;).change(function(e) {\n",
       "    var val = e.target.value\n",
       "    switch(val) {\n",
       "        case &#x27;select-all&#x27;:\n",
       "            selectAll()\n",
       "            break\n",
       "        case &#x27;select-matching&#x27;:\n",
       "            selectMatching()\n",
       "            break\n",
       "        case &#x27;unselect-all&#x27;:\n",
       "            unselectAll()\n",
       "            break\n",
       "        case &#x27;invert&#x27;:\n",
       "            invertSelection()\n",
       "            break\n",
       "        case &#x27;copy&#x27;:\n",
       "            copy()\n",
       "            break\n",
       "        case &#x27;save-smiles&#x27;:\n",
       "            saveSmiles()\n",
       "            break\n",
       "        case &#x27;save-csv&#x27;:\n",
       "            saveCSV()\n",
       "            break\n",
       "    }\n",
       "    $(this).val(&#x27;&#x27;) // Reset dropdown\n",
       "})\n",
       "\n",
       "// Check all.\n",
       "function selectAll(e) {\n",
       "    var _id = [];\n",
       "    var _smiles = [];\n",
       "    listObj.items.forEach(function (item) {\n",
       "        if (item.elm) {\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
       "        } else {\n",
       "            item.show()\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
       "            item.hide()\n",
       "        }\n",
       "        _id.push(item.values()[&quot;mols2grid-id&quot;]);\n",
       "        _smiles.push(item.values()[&quot;data-SMILES&quot;]);\n",
       "    });\n",
       "    add_selection(&quot;default&quot;, _id, _smiles);\n",
       "};\n",
       "\n",
       "\n",
       "// Check matching.\n",
       "function selectMatching(e) {\n",
       "    var _id = [];\n",
       "    var _smiles = [];\n",
       "    listObj.matchingItems.forEach(function (item) {\n",
       "        if (item.elm) {\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
       "        } else {\n",
       "            item.show()\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
       "            item.hide()\n",
       "        }\n",
       "        _id.push(item.values()[&quot;mols2grid-id&quot;]);\n",
       "        _smiles.push(item.values()[&quot;data-SMILES&quot;]);\n",
       "    });\n",
       "    add_selection(&quot;default&quot;, _id, _smiles);\n",
       "};\n",
       "\n",
       "// Uncheck all.\n",
       "function unselectAll(e) {\n",
       "    var _id = [];\n",
       "    listObj.items.forEach(function (item) {\n",
       "        if (item.elm) {\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = false;\n",
       "        } else {\n",
       "            item.show()\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = false;\n",
       "            item.hide()\n",
       "        }\n",
       "        _id.push(item.values()[&quot;mols2grid-id&quot;]);\n",
       "    });\n",
       "    del_selection(&quot;default&quot;, _id);\n",
       "};\n",
       "\n",
       "// Invert selection.\n",
       "function invertSelection(e) {\n",
       "    var _id_add = [];\n",
       "    var _id_del = [];\n",
       "    var _smiles = [];\n",
       "    listObj.items.forEach(function (item) {\n",
       "        if (item.elm) {\n",
       "            var chkbox = item.elm.getElementsByTagName(&quot;input&quot;)[0]\n",
       "            chkbox.checked = !chkbox.checked;\n",
       "        } else {\n",
       "            item.show()\n",
       "            var chkbox = item.elm.getElementsByTagName(&quot;input&quot;)[0]\n",
       "            chkbox.checked = !chkbox.checked;\n",
       "            item.hide()\n",
       "        }\n",
       "        if (chkbox.checked) {\n",
       "            _id_add.push(item.values()[&quot;mols2grid-id&quot;]);\n",
       "            _smiles.push(item.values()[&quot;data-SMILES&quot;]);\n",
       "        } else {\n",
       "            _id_del.push(item.values()[&quot;mols2grid-id&quot;]);\n",
       "        }\n",
       "    });\n",
       "    del_selection(&quot;default&quot;, _id_del);\n",
       "    add_selection(&quot;default&quot;, _id_add, _smiles);\n",
       "};\n",
       "\n",
       "// Copy to clipboard.\n",
       "function copy(e) {\n",
       "    // navigator.clipboard.writeText(SELECTION.to_dict());\n",
       "    content = _renderCSV(&#x27;\\t&#x27;)\n",
       "    navigator.clipboard.writeText(content)\n",
       "};\n",
       "\n",
       "// Export smiles.\n",
       "function saveSmiles(e) {\n",
       "    var fileName = &quot;selection.smi&quot;\n",
       "    if (SELECTION.size) {\n",
       "        // Download selected smiles\n",
       "        SELECTION.download_smi(fileName);\n",
       "    } else {\n",
       "        // Download all smiles\n",
       "        SELECTION.download_smi(fileName, listObj.items);\n",
       "    }\n",
       "};\n",
       "\n",
       "// Export CSV.\n",
       "function saveCSV(e) {\n",
       "    content = _renderCSV(&#x27;;&#x27;)\n",
       "    var a = document.createElement(&quot;a&quot;);\n",
       "    var file = new Blob([content], {type: &quot;text/csv&quot;});\n",
       "    a.href = URL.createObjectURL(file);\n",
       "    a.download = &quot;selection.csv&quot;;\n",
       "    a.click();\n",
       "    a.remove();\n",
       "};\n",
       "\n",
       "// Render CSV for export of clipboard.\n",
       "function _renderCSV(sep) {\n",
       "    // Same order as subset + tooltip\n",
       "    var columns = Array.from(listObj.items[0].elm.querySelectorAll(&quot;div.data&quot;))\n",
       "        .map(elm =&gt; elm.classList[1])\n",
       "        .filter(name =&gt; name !== &quot;data-img&quot;);\n",
       "    // Remove &#x27;data-&#x27; and img\n",
       "    var header = columns.map(name =&gt; name.slice(5));\n",
       "    // CSV content\n",
       "    header = [&quot;index&quot;].concat(header).join(sep);\n",
       "    var content = header + &quot;\\n&quot;;\n",
       "    listObj.items.forEach(function (item) {\n",
       "        let data = item.values();\n",
       "        let index = data[&quot;mols2grid-id&quot;];\n",
       "        if (SELECTION.has(index) || SELECTION.size === 0) {\n",
       "            content += index;\n",
       "            columns.forEach((key) =&gt; {\n",
       "                content += sep + data[key];\n",
       "            })\n",
       "            content += &quot;\\n&quot;;\n",
       "        }\n",
       "    });\n",
       "    return content\n",
       "}\n",
       "\n",
       "\n",
       "// generate images for the currently displayed molecules\n",
       "var draw_opts = {&quot;width&quot;: 130, &quot;height&quot;: 90};\n",
       "var json_draw_opts = JSON.stringify(draw_opts);\n",
       "\n",
       "var smarts_matches = {};\n",
       "\n",
       "// Load RDKit\n",
       "window\n",
       ".initRDKitModule()\n",
       ".then(function(RDKit) {\n",
       "    console.log(&#x27;RDKit version: &#x27;, RDKit.version());\n",
       "    window.RDKit = RDKit;\n",
       "    window.RDKitModule = RDKit;\n",
       "\n",
       "    // Searchbar\n",
       "    function SmartsSearch(query, columns) {\n",
       "    var smiles_col = columns[0];\n",
       "    smarts_matches = {};\n",
       "    var query = $(&#x27;#mols2grid .m2g-searchbar&#x27;).val();\n",
       "    var qmol = RDKit.get_qmol(query);\n",
       "    if (qmol.is_valid()) {\n",
       "        listObj.items.forEach(function (item) {\n",
       "            var smiles = item.values()[smiles_col]\n",
       "            var mol = RDKit.get_mol(smiles, &#x27;{&quot;removeHs&quot;: false }&#x27;);\n",
       "            if (mol.is_valid()) {\n",
       "                var results = mol.get_substruct_matches(qmol);\n",
       "                if (results === &quot;\\{\\}&quot;) {\n",
       "                    item.found = false;\n",
       "                } else {\n",
       "                    item.found = true;\n",
       "                    \n",
       "                    results = JSON.parse(results);\n",
       "                    \n",
       "                    var highlights = {&quot;atoms&quot;: [], &quot;bonds&quot;: []};\n",
       "                    results.forEach(function (match) {\n",
       "                        highlights[&quot;atoms&quot;].push(...match.atoms)\n",
       "                        highlights[&quot;bonds&quot;].push(...match.bonds)\n",
       "                    });\n",
       "                    \n",
       "                    var index = item.values()[&quot;mols2grid-id&quot;];\n",
       "                    smarts_matches[index] = highlights;\n",
       "                    \n",
       "                }\n",
       "            } else {\n",
       "                item.found = false;\n",
       "            }\n",
       "            mol.delete();\n",
       "        });\n",
       "    }\n",
       "    qmol.delete();\n",
       "}\n",
       "var search_type = &quot;Text&quot;;\n",
       "// Temporary fix for regex characters being escaped by list.js\n",
       "// This extends String.replace to ignore the regex pattern used by list.js and returns\n",
       "// the string unmodified. Other calls should not be affected, unless they use the exact\n",
       "// same pattern and replacement value.\n",
       "// TODO: remove once the issue is fixed in list.js and released\n",
       "String.prototype.replace = (function(_super) {\n",
       "    return function() {\n",
       "        if (\n",
       "            (arguments[0].toString() === &#x27;/[-[\\\\]{}()*+?.,\\\\\\\\^$|#]/g&#x27;)\n",
       "            &amp;&amp; (arguments[1] === &#x27;\\\\$&amp;&#x27;)\n",
       "        ) {\n",
       "            if (this.length === 0) {\n",
       "                return &#x27;&#x27;\n",
       "            }\n",
       "            return this\n",
       "        }\n",
       "        return _super.apply(this, arguments);\n",
       "    };         \n",
       "})(String.prototype.replace);\n",
       "\n",
       "// Switch search type (Text or SMARTS)\n",
       "$(&#x27;#mols2grid .m2g-search-options .m2g-option&#x27;).click(function() {\n",
       "    search_type = $(this).text();\n",
       "    $(&#x27;#mols2grid .m2g-search-options .m2g-option.sel&#x27;).removeClass(&quot;sel&quot;);\n",
       "    $(this).addClass(&quot;sel&quot;);\n",
       "});\n",
       "\n",
       "// Searchbar update event handler\n",
       "$(&#x27;#mols2grid .m2g-searchbar&#x27;).on(&quot;keyup&quot;, function(e) {\n",
       "    var query = e.target.value;\n",
       "    if (search_type === &quot;Text&quot;) {\n",
       "        smarts_matches = {};\n",
       "        listObj.search(query, [&#x27;data-mols2grid-id&#x27;, &#x27;data-Type&#x27;]);\n",
       "    } else {\n",
       "        listObj.search(query, [&quot;data-SMILES&quot;], SmartsSearch);\n",
       "    }\n",
       "});\n",
       "\n",
       "    \n",
       "    // Generate images for the currently displayed molecules.\n",
       "RDKit.prefer_coordgen(true);\n",
       "function draw_mol(smiles, index, template_mol) {\n",
       "    var mol = RDKit.get_mol(smiles, &#x27;{&quot;removeHs&quot;: false }&#x27;);\n",
       "    var svg = &quot;&quot;;\n",
       "    if (mol.is_valid()) {\n",
       "        var highlights = smarts_matches[index];\n",
       "        if (highlights) {\n",
       "            var details = Object.assign({}, draw_opts, highlights);\n",
       "            details = JSON.stringify(details);\n",
       "            mol.generate_aligned_coords(template_mol, true);\n",
       "        } else {\n",
       "            var details = json_draw_opts;\n",
       "        }\n",
       "        svg = mol.get_svg_with_highlights(details);\n",
       "    }\n",
       "    mol.delete();\n",
       "    if (svg == &quot;&quot;) {\n",
       "        return &#x27;&lt;svg width=&quot;130&quot; height=&quot;90&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot; version=&quot;1.1&quot; viewBox=&quot;0 0 130 90&quot;&gt;&lt;/svg&gt;&#x27;;\n",
       "    }\n",
       "    return svg;\n",
       "}\n",
       "\n",
       "// Update images when the list is updated.\n",
       "listObj.on(&quot;updated&quot;, function (list) {\n",
       "    var query = $(&#x27;#mols2grid .m2g-searchbar&#x27;).val();\n",
       "    var template_mol;\n",
       "    if (query === &quot;&quot;) {\n",
       "        smarts_matches = {};\n",
       "        template_mol = null;\n",
       "    } else {\n",
       "        template_mol = RDKit.get_qmol(query);\n",
       "        template_mol.set_new_coords(true);\n",
       "    }\n",
       "    $(&#x27;#mols2grid .m2g-cell&#x27;).each(function() {\n",
       "        var $t = $(this);\n",
       "        var smiles = $t.children(&quot;.data-SMILES&quot;).first().text();\n",
       "        var index = parseInt(this.getAttribute(&quot;data-mols2grid-id&quot;));\n",
       "        var svg = draw_mol(smiles, index, template_mol);\n",
       "        $t.children(&quot;.data-img&quot;).html(svg);\n",
       "    });\n",
       "    if (template_mol) {\n",
       "        template_mol.delete();\n",
       "    }\n",
       "});\n",
       "    \n",
       "\n",
       "    // Trigger update to activate tooltips, draw images, setup callbacks...\n",
       "    listObj.update();\n",
       "    \n",
       "    // Set iframe height to fit content.\n",
       "    fitIframe(window.frameElement);\n",
       "});\n",
       "        &lt;/script&gt;\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "    &lt;/body&gt;\n",
       "&lt;/html&gt;\n",
       "\">\n",
       "</iframe>"
      ],
      "text/plain": [
       "<IPython.core.display.HTML object>"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mols2grid.display(reagent_df,subset=[\"img\",\"Type\"])"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "b998b0d9",
   "metadata": {},
   "source": [
    "Add an RDKit molecule to **reagent_df**. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "id": "a3498748",
   "metadata": {},
   "outputs": [],
   "source": [
    "reagent_df['mol'] = reagent_df.SMILES.apply(Chem.MolFromSmiles)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "7d559be0",
   "metadata": {},
   "source": [
    "### 7. Create the Reactant Inputs\n",
    "Split **reagent_df** into separate dataframes for each reagent type."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "id": "2df9dce3",
   "metadata": {},
   "outputs": [],
   "source": [
    "acid_list = reagent_df.query(\"Type == 'carboxylic_acid'\")[[\"mol\",\"Name\"]].values\n",
    "aminobenzoic_list = reagent_df.query(\"Type == 'aminobenzoic_acid'\")[[\"mol\",\"Name\"]].values\n",
    "amine_list = reagent_df.query(\"Type == 'primary_amine'\")[[\"mol\",\"Name\"]].values"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "f3f95736",
   "metadata": {},
   "source": [
    "Now, we'll test the reaction.  **Note that the reactants must be in the same order specified in the reaction SMARTS.** If the reactants are not in the same order, you won't get a a reaction product. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "c87e5f75",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x169f10510>"
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# get the first reagent from each of the 3 lists\n",
    "test_list = list([x[0][0] for x in [amine_list, acid_list, aminobenzoic_list]])\n",
    "# run the reaction\n",
    "product_mol = rxn_mol.RunReactants(test_list)[0][0]\n",
    "# the reaction product needs to be cleaned up using SanitizeMol\n",
    "Chem.SanitizeMol(product_mol)\n",
    "product_mol"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "fcbedc9b",
   "metadata": {},
   "source": [
    "### 8. Enumerate the Library\n",
    "Define a function to enumerate a library.  This is the same function we used in the **reaction_basics** notebook. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "0a485167",
   "metadata": {},
   "outputs": [],
   "source": [
    "def enumerate_library(rxn_mol, reagent_lol):\n",
    "    prod_list = []\n",
    "    # itertools.product generates all combinations of reactants\n",
    "    for reagents in product(*reagent_lol):\n",
    "        mol_list = [x[0] for x in reagents]\n",
    "        name_list = [str(x[1]) for x in reagents]\n",
    "        name = \"_\".join(name_list)\n",
    "        prod = rxn_mol.RunReactants(mol_list)\n",
    "        if prod is not None and len(prod):\n",
    "            product_mol = prod[0][0]\n",
    "            Chem.SanitizeMol(product_mol)\n",
    "            prod_list.append([Chem.MolToSmiles(product_mol), name])\n",
    "    return prod_list"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "418ef590",
   "metadata": {},
   "source": [
    "Enumerate the library and store the resulting SMILES in a dataframe. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "id": "d204aa16",
   "metadata": {},
   "outputs": [],
   "source": [
    "prod_list = enumerate_library(rxn_mol, [amine_list, acid_list, aminobenzoic_list])\n",
    "prod_df = pd.DataFrame(prod_list, columns=[\"SMILES\",\"Name\"])"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "fe3282ae",
   "metadata": {},
   "source": [
    "View the product dataframe. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "id": "fec9880b",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "6bd0c3eb5d304d388026d76232ab10c2",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "MolGridWidget()"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
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       "        margin-top: 20px;\n",
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       "</style>\n",
       "\n",
       "<iframe class=\"mols2grid-iframe\" frameborder=\"0\" width=\"100%\"\n",
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       "        &lt;meta http-equiv=&quot;X-UA-Compatible&quot; content=&quot;IE=edge&quot; /&gt;\n",
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       "        &lt;title&gt;Document!&lt;/title&gt;\n",
       "\n",
       "\n",
       "\n",
       "        &lt;style&gt;\n",
       "            /**\n",
       " * General styling\n",
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       "body {\n",
       "    font-family: &#x27;DejaVu&#x27;, sans-serif;\n",
       "}\n",
       "h1,h2,h3,h4 {\n",
       "    margin: 0 0 10px 0;\n",
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       "h1 {\n",
       "    font-size: 26px;\n",
       "}\n",
       "h2 {\n",
       "    font-size: 20px;\n",
       "    font-weight: 400;\n",
       "}\n",
       "h3 {\n",
       "\tfont-size: 16px;\n",
       "}\n",
       "p {\n",
       "    margin: 0 0 10px 0;\n",
       "}\n",
       "\n",
       "\n",
       "/* Remove body margin inside iframe */\n",
       "body.m2g-inside-iframe {\n",
       "    margin: 0;\n",
       "}\n",
       "\n",
       "/* In-cell text */\n",
       "#mols2grid .data:not(.data-img) {\n",
       "    height: 16px;\n",
       "    line-height: 16px;\n",
       "}\n",
       "/* Text truncation */\n",
       "#mols2grid .data {\n",
       "    /* Break text into multiple lines (default for static)... */\n",
       "    word-wrap: normal;\n",
       "\n",
       "    /* ...or truncate it (default for interactive). */\n",
       "    overflow: hidden;\n",
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       "    text-overflow: ellipsis;\n",
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       "\n",
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       " * Popover\n",
       " * - - -\n",
       " * Note: this is a bootstrap variable which is not namespaced.\n",
       " * To avoid any contamination, we only style it when the\n",
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       " */\n",
       ".popover[x-placement] {\n",
       "    font-family: &#x27;DejaVu&#x27;, sans-serif;\n",
       "    background: white;\n",
       "    border: solid 1px rgba(0,0,0,.2);\n",
       "    font-size: 12px;\n",
       "    padding: 10px;\n",
       "    border-radius: 5px;\n",
       "    box-shadow: 0 0 20px rgba(0,0,0,.15);\n",
       "    user-select: none;\n",
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       ".popover[x-placement] h3 {\n",
       "    margin: 0;\n",
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       ".popover[x-placement] .arrow {\n",
       "    width: 10px;\n",
       "    height: 10px;\n",
       "    background: #fff;\n",
       "    border: solid 1px rgba(0,0,0,.2);\n",
       "    box-sizing: border-box;\n",
       "    position: absolute;\n",
       "    transform-origin: 5px 5px;\n",
       "    clip-path: polygon(0 0, 100% 0, 100% 100%);\n",
       "}\n",
       ".popover[x-placement=&#x27;left&#x27;] .arrow {\n",
       "    transform: rotate(45deg);\n",
       "    top: 50%;\n",
       "    right: -5px;\n",
       "}\n",
       ".popover[x-placement=&#x27;right&#x27;] .arrow {\n",
       "    transform: rotate(-135deg);\n",
       "    top: 50%;\n",
       "    left: -5px;\n",
       "}\n",
       ".popover[x-placement=&#x27;top&#x27;] .arrow {\n",
       "    transform: rotate(135deg);\n",
       "    left: 50%;\n",
       "    bottom: -5px;\n",
       "}\n",
       ".popover[x-placement=&#x27;bottom&#x27;] .arrow {\n",
       "    transform: rotate(-45deg);\n",
       "    left: 50%;\n",
       "    top: -5px;\n",
       "}\n",
       "            body {\n",
       "    /* Colors */\n",
       "    --m2g-black: rgba(0,0,0,.75);\n",
       "    --m2g-black-soft: rgba(0,0,0,.35);\n",
       "    --m2g-black-10: rgba(0,0,0,.1);\n",
       "    --m2g-bg: #f6f6f6;\n",
       "    --m2g-border: solid 1px rgba(0,0,0,0.2);\n",
       "    --m2g-hl: #555; /* Highlight color */\n",
       "    --m2g-hl-shadow: inset 0 0 0 1px var(--m2g-hl); /* Inset 1px shadow to make border thicker */\n",
       "    --m2g-blue: #0f62fe;\n",
       "    --m2g-blue-soft: rgba(15,98,254,.2);\n",
       "\n",
       "    /* Icons */\n",
       "    --m2g-icn-triangle: url(&#x27;data:image/svg+xml;utf8,&lt;svg width=&quot;20&quot; fill=&quot;rgba(0,0,0,.75)&quot; height=&quot;20&quot; viewBox=&quot;0 0 20 20&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot;&gt;&lt;path d=&quot;M9.5713 13.285L6.2543 7.757C6.0543 7.424 6.2953 7 6.6823 7L13.3173 7C13.7053 7 13.9463 7.424 13.7453 7.757L10.4283 13.285C10.2343 13.609 9.7653 13.609 9.5713 13.285Z&quot;/&gt;&lt;/svg&gt;&#x27;);\n",
       "    --m2g-icn-triangle-white: url(&#x27;data:image/svg+xml;utf8,&lt;svg width=&quot;20&quot; fill=&quot;white&quot; height=&quot;20&quot; viewBox=&quot;0 0 20 20&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot;&gt;&lt;path d=&quot;M9.5713 13.285L6.2543 7.757C6.0543 7.424 6.2953 7 6.6823 7L13.3173 7C13.7053 7 13.9463 7.424 13.7453 7.757L10.4283 13.285C10.2343 13.609 9.7653 13.609 9.5713 13.285Z&quot;/&gt;&lt;/svg&gt;&#x27;);\n",
       "    --m2g-icn-cb-white: url(&#x27;data:image/svg+xml;utf8,&lt;svg width=&quot;16&quot; height=&quot;16&quot; viewBox=&quot;0 0 16 16&quot; fill=&quot;none&quot; stroke=&quot;white&quot; stroke-width=&quot;2.5&quot; stroke-linecap=&quot;round&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot;&gt;&lt;path d=&quot;M4 7.65686L7 10.6569L12.6569 5.00001&quot;/&gt;&lt;/svg&gt;&#x27;);\n",
       "    \n",
       "    /* Border radius */\n",
       "    --m2g-br: 3px;\n",
       "    --m2g-br-l: var(--m2g-br) 0 0 var(--m2g-br); /* Left-only */\n",
       "    --m2g-br-r: 0 var(--m2g-br) var(--m2g-br) 0; /* Right-only */\n",
       "\n",
       "    /* Text */\n",
       "    --m2g-fs: 14px; /* UI font-size */\n",
       "    --m2g-fs-cell: 12px; /* Cell font-size */\n",
       "\n",
       "    /* Transition speeds */\n",
       "    --m2g-trans: 150ms;\n",
       "\n",
       "    /* Layout */\n",
       "    --m2g-h: 40px; /* Form element height */\n",
       "}\n",
       "\n",
       "/* Styling */\n",
       "#mols2grid {\n",
       "    font-family: &#x27;DejaVu&#x27;, sans-serif;\n",
       "    font-size: var(--m2g-fs);\n",
       "}\n",
       "\n",
       "/* Fixes */\n",
       "#mols2grid *,\n",
       "#mols2grid *::before,\n",
       "#mols2grid *::after {\n",
       "    box-sizing: border-box;\n",
       "    outline: none;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Functions section\n",
       " */\n",
       "\n",
       "#mols2grid .m2g-functions {\n",
       "    display: flex;\n",
       "}\n",
       "#mols2grid .m2g-functions .m2g-row {\n",
       "    flex: 0;\n",
       "    display: flex;\n",
       "}\n",
       "\n",
       "/* Individual elements don&#x27;t scale */\n",
       "#mols2grid .m2g-functions .m2g-row &gt; * {\n",
       "    flex: 0 0;\n",
       "    margin-right: 10px;\n",
       "}\n",
       "#mols2grid .m2g-functions .m2g-row:last-child &gt; *:last-child {\n",
       "    margin-right: 0;\n",
       "}\n",
       "\n",
       "/* Row 1: pagination + gap + sort */\n",
       "#mols2grid .m2g-functions .m2g-row:first-child {\n",
       "    flex: 1; /* Scale */\n",
       "}\n",
       "#mols2grid .m2g-functions .m2g-gap {\n",
       "    /* The gap in between will scale, so the pagination\n",
       "    stays on the left, while the rest moves to the right */\n",
       "    flex: 1;\n",
       "    margin-right: 0;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/*\n",
       " * Pagination\n",
       " */\n",
       "\n",
       "#mols2grid ul.m2g-pagination {\n",
       "    /* Unset defaults */\n",
       "    list-style-type: none;\n",
       "    margin-block-start: 0;\n",
       "    margin-block-end: 0;\n",
       "    margin-inline-start: 0;\n",
       "    margin-inline-end: 0;\n",
       "    padding-inline-start: 0;\n",
       "\n",
       "    /* Custom */\n",
       "    display: flex;\n",
       "}\n",
       "#mols2grid ul.m2g-pagination li {\n",
       "    background: var(--m2g-bg) ;\n",
       "    border: var(--m2g-border);\n",
       "    height: var(--m2g-h);\n",
       "    min-width: calc(var(--m2g-h) + 1px);\n",
       "    position: relative;\n",
       "    user-select: none;\n",
       "    \n",
       "    /* Compensate for double border */\n",
       "    margin-right: -1px;\n",
       "    \n",
       "    /* Center text */\n",
       "    display: flex;\n",
       "    align-items: center;\n",
       "    justify-content: center;\n",
       "}\n",
       "#mols2grid ul.m2g-pagination li:last-child {\n",
       "    min-width: var(--m2g-h);\n",
       "}\n",
       "#mols2grid ul.m2g-pagination li a {\n",
       "    text-decoration: none;\n",
       "    color: var(--m2g-black);\n",
       "    padding: 0 10px;\n",
       "    width: 100%;\n",
       "    height: var(--m2g-h);\n",
       "    line-height: var(--m2g-h);\n",
       "    text-align: center;\n",
       "    /* Compensate for border so there&#x27;s no gap between click areas  */\n",
       "    margin: 0 -1px;\n",
       "}\n",
       "\n",
       "/* Corner shape */\n",
       "#mols2grid ul.m2g-pagination li:first-child {\n",
       "    border-radius: var(--m2g-br-l);\n",
       "}\n",
       "#mols2grid ul.m2g-pagination li:last-child {\n",
       "    border-radius: var(--m2g-br-r);\n",
       "    margin-right: 0;\n",
       "}\n",
       "\n",
       "/* Focus state */\n",
       "#mols2grid ul.m2g-pagination li:focus-within {\n",
       "    border-color: var(--m2g-hl);\n",
       "    box-shadow: var(--m2g-hl-shadow);\n",
       "    z-index: 1;\n",
       "}\n",
       "\n",
       "/* Active state */\n",
       "#mols2grid ul.m2g-pagination li.active {\n",
       "    background: var(--m2g-hl);\n",
       "    z-index: 1;\n",
       "}\n",
       "#mols2grid ul.m2g-pagination li.active a {\n",
       "    cursor: default;\n",
       "    color: #fff;\n",
       "}\n",
       "\n",
       "/* Disabled sate */\n",
       "#mols2grid ul.m2g-pagination li.disabled a {\n",
       "    cursor: default;\n",
       "    color: rgba(0,0,0,.25);\n",
       "    pointer-events: none;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/*\n",
       " * Dropdowns\n",
       " */\n",
       "\n",
       "#mols2grid ::placeholder {\n",
       "    color: var(--m2g-black-soft);\n",
       "}\n",
       "#mols2grid .m2g-dropdown {\n",
       "    height: var(--m2g-h);\n",
       "    background: var(--m2g-bg);\n",
       "    border: var(--m2g-border);\n",
       "    border-radius: var(--m2g-br);\n",
       "    position: relative;\n",
       "}\n",
       "#mols2grid .m2g-dropdown select {\n",
       "    -webkit-appearance: none;\n",
       "    -moz-appearance: none;\n",
       "    -ms-appearance: none;\n",
       "    appearance: none;\n",
       "    background: transparent;\n",
       "    border: none;\n",
       "    height: 100%;\n",
       "    padding: 0 13px;\n",
       "    min-width: 0;\n",
       "    max-width: 250px;\n",
       "    color: var(--m2g-black);\n",
       "    cursor: pointer;\n",
       "}\n",
       "\n",
       "/* Icon */\n",
       "#mols2grid .m2g-dropdown .m2g-icon {\n",
       "    width: 30px;\n",
       "    height: var(--m2g-h);\n",
       "    display: flex;\n",
       "    align-items: center;\n",
       "    justify-content: center;\n",
       "    position: absolute;\n",
       "    top: 0;\n",
       "    right: 0;\n",
       "    pointer-events: none;\n",
       "}\n",
       "#mols2grid .m2g-dropdown .m2g-icon svg:not(.m2g-stroke) {\n",
       "    fill: var(--m2g-black);\n",
       "}\n",
       "#mols2grid .m2g-dropdown .m2g-icon svg.m2g-stroke {\n",
       "    stroke: var(--m2g-black);\n",
       "}\n",
       "\n",
       "/* Display */\n",
       "/* We hide the native select element because\n",
       " * it is limited in styling. Instead, we display\n",
       " * the selected value in a div. */\n",
       "#mols2grid .m2g-dropdown .m2g-display {\n",
       "    position: absolute;\n",
       "    left: 0;\n",
       "    right: 0;\n",
       "    top: 0;\n",
       "    bottom: 0;\n",
       "    pointer-events: none;\n",
       "    color: var(--m2g-black);\n",
       "    line-height: var(--m2g-h);\n",
       "    padding: 0 25px 0 13px;\n",
       "\n",
       "    /* Truncate dropdown text */\n",
       "    white-space: nowrap;\n",
       "\ttext-overflow: ellipsis;\n",
       "\toverflow: hidden;\n",
       "}\n",
       "\n",
       "/* Focus state */\n",
       "#mols2grid .m2g-dropdown:focus-within {\n",
       "    border-color: var(--m2g-hl);\n",
       "    box-shadow: var(--m2g-hl-shadow);\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Action dropdown\n",
       " */\n",
       "\n",
       "#mols2grid .m2g-dropdown.m2g-actions {\n",
       "    width: var(--m2g-h);\n",
       "    padding: 0;\n",
       "}\n",
       "#mols2grid .m2g-dropdown.m2g-actions select {\n",
       "    opacity: 0;\n",
       "    width: var(--m2g-h);\n",
       "}\n",
       "#mols2grid .m2g-dropdown.m2g-actions .m2g-icon {\n",
       "    width: var(--m2g-h);\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/*\n",
       " * Sort dropdown\n",
       " */\n",
       "\n",
       "#mols2grid .m2g-dropdown.m2g-sort {\n",
       "    flex: 0 0 200px;\n",
       "    width: 200px; /* Needed in addition to flex-basis for small sizes! */\n",
       "    border-radius: var(--m2g-br);\n",
       "    background: var(--m2g-bg);\n",
       "    display: flex;\n",
       "}\n",
       "\n",
       "/* Dropdown */\n",
       "#mols2grid .m2g-dropdown.m2g-sort select {\n",
       "    flex: 1 1;\n",
       "    opacity: 0;\n",
       "    /* padding-right: 70px; Space for &quot;Sort:&quot; */\n",
       "    box-sizing: border-box;\n",
       "}\n",
       "\n",
       "/* Sort order */\n",
       "#mols2grid .m2g-dropdown.m2g-sort .m2g-order {\n",
       "    background: var(--m2g-bg) var(--m2g-icn-triangle) no-repeat center;\n",
       "    flex: 0 0 30px;\n",
       "    height: 100%;\n",
       "    border-left: var(--m2g-border);\n",
       "    cursor: pointer;\n",
       "}\n",
       "#mols2grid .m2g-dropdown.m2g-sort.m2d-arrow-desc .m2g-order {\n",
       "    transform: rotate(180deg);\n",
       "    border-left: none;\n",
       "    border-right: var(--m2g-border);\n",
       "}\n",
       "\n",
       "/* Display */\n",
       "#mols2grid .m2g-dropdown.m2g-sort .m2g-display {\n",
       "    right: 31px;\n",
       "    padding-right: 13px;\n",
       "}\n",
       "#mols2grid .m2g-dropdown.m2g-sort .m2g-display::before {\n",
       "    content: &#x27;Sort: &#x27;;\n",
       "}\n",
       "\n",
       "/* Focus state */\n",
       "#mols2grid .m2g-dropdown.m2g-sort:focus-within .m2g-display,\n",
       "#mols2grid .m2g-dropdown.m2g-sort:focus-within .m2g-order {\n",
       "    background-color: transparent;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/*\n",
       " * Search bar\n",
       " */\n",
       "\n",
       "#mols2grid .m2g-search-wrap {\n",
       "    height: var(--m2g-h);\n",
       "    display: flex;\n",
       "    align-items: center;\n",
       "    justify-content: flex-end;\n",
       "    background: var(--m2g-bg);\n",
       "    border: var(--m2g-border);\n",
       "    border-radius: var(--m2g-br);\n",
       "}\n",
       "#mols2grid .m2g-searchbar {\n",
       "    width: 170px;\n",
       "    height: var(--m2g-h);\n",
       "    padding: 0 13px;\n",
       "    border: none;\n",
       "    color: var(--m2g-black);\n",
       "    cursor: text;\n",
       "    background: transparent;\n",
       "}\n",
       "\n",
       "/* Focus state */\n",
       "#mols2grid .m2g-search-wrap:focus-within {\n",
       "    border-color: var(--m2g-hl);\n",
       "    box-shadow: var(--m2g-hl-shadow);\n",
       "}\n",
       "\n",
       "/* Option buttons */\n",
       "#mols2grid .m2g-search-options {\n",
       "    font-size: 12px;\n",
       "    display: flex;\n",
       "    height: calc(1.5em + .75rem);\n",
       "    line-height: calc(1.5em + .75rem);\n",
       "    margin-right: 5px;\n",
       "    border-radius: var(--m2g-br);\n",
       "    color: var(--m2g-black);\n",
       "}\n",
       "#mols2grid .m2g-search-options .m2g-option {\n",
       "    background: var(--m2g-black-10);\n",
       "    padding: 0 13px;\n",
       "    cursor: default;\n",
       "    user-select: none;\n",
       "}\n",
       "#mols2grid .m2g-search-options .m2g-option:not(.sel) {\n",
       "    cursor: pointer;\n",
       "}\n",
       "#mols2grid .m2g-search-options .m2g-option:first-child {\n",
       "    border-radius: 2px 0 0 2px;\n",
       "}\n",
       "#mols2grid .m2g-search-options .m2g-option:last-child {\n",
       "    border-radius: 0 2px 2px 0;\n",
       "}\n",
       "#mols2grid .m2g-search-options .m2g-option.sel {\n",
       "    background: var(--m2g-hl);\n",
       "    color: #fff;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Grid\n",
       " */\n",
       "\n",
       "/* Container */\n",
       "#mols2grid .m2g-list {\n",
       "    display: flex;\n",
       "    flex-wrap: wrap;\n",
       "    align-items: flex-start;\n",
       "    justify-content: flex-start;\n",
       "    padding: 1px; /* Compensate for negative padding on cell */\n",
       "    user-select: none;\n",
       "    margin: 0px;\n",
       "    margin-top: 20px;\n",
       "    font-family: &#x27;DejaVu&#x27;, sans-serif;\n",
       "    \n",
       "}\n",
       "\n",
       "/* Cell */\n",
       "#mols2grid .m2g-cell {\n",
       "    border: 1px solid #cccccc;\n",
       "    text-align: center;\n",
       "    vertical-align: top;\n",
       "    font-family: var(--font-family);\n",
       "    padding: 10px;\n",
       "    padding-top: max(10px, 20px);\n",
       "    margin: -1px -1px 0 0;\n",
       "    flex: 1 0 130px;\n",
       "    position: relative;\n",
       "    font-size: var(--m2g-fs-cell);\n",
       "    cursor: pointer;\n",
       "    color: var(--m2g-black);\n",
       "    overflow: hidden;\n",
       "    box-sizing: border-box;\n",
       "    background-color: white;\n",
       "}\n",
       "#mols2grid .m2g-cell:focus {\n",
       "    z-index: 1;\n",
       "    border-color: var(--m2g-hl);\n",
       "    box-shadow: var(--m2g-hl-shadow);\n",
       "}\n",
       "\n",
       "/* Phantom cells to maintain grid structure with less results */\n",
       "#mols2grid .m2g-cell.m2g-phantom {\n",
       "    border: none;\n",
       "    pointer-events: none;\n",
       "    height: 0;\n",
       "    padding: 0;\n",
       "}\n",
       "\n",
       "/* Checkbox &amp; ID */\n",
       "#mols2grid .m2g-cb-wrap {\n",
       "    position: absolute;\n",
       "    top: 3px;\n",
       "    left: 3px;\n",
       "    display: flex;\n",
       "    border-radius: 2px;\n",
       "    font-size: 0;\n",
       "    line-height: 0;\n",
       "    padding: 3px;\n",
       "    padding-right: 0;\n",
       "}\n",
       "#mols2grid .m2g-cb-wrap input[type=checkbox] {\n",
       "    display: none;\n",
       "}\n",
       "#mols2grid .m2g-cb-wrap input[type=checkbox] + .m2g-cb {\n",
       "\twidth: 16px;\n",
       "\theight: 16px;\n",
       "\tbox-sizing: border-box;\n",
       "\tbackground: #fff;\n",
       "\tborder: var(--m2g-border);\n",
       "\tborder-radius: 2px;\n",
       "    margin-right: 5px;\n",
       "}\n",
       "#mols2grid .m2g-cb-wrap input[type=checkbox]:checked + .m2g-cb {\n",
       "    border: none;\n",
       "    background-color: var(--m2g-blue);\n",
       "    background-image: var(--m2g-icn-cb-white);\n",
       "}\n",
       "#mols2grid .m2g-tooltip {\n",
       "    /* This is a div spanning full cell size where the\n",
       "    tooltip is rendered around, because you can&#x27;t attach\n",
       "    it to the parent due to list.js limitation. */\n",
       "    width: 100%;\n",
       "    height: 100%;\n",
       "    position: absolute;\n",
       "    left: 0;\n",
       "    top: 0;\n",
       "    z-index: -1;\n",
       "    pointer-events: none;\n",
       "    opacity: 0;\n",
       "}\n",
       "#mols2grid .m2g-cell:has(:checked) {\n",
       "    background: #ffd !important; /* Overrides user-set background color */\n",
       "}\n",
       "#mols2grid .data-mols2grid-id-display {\n",
       "    font-size: var(--m2g-fs-cell);\n",
       "    line-height: 16px;\n",
       "}\n",
       "#mols2grid .m2g-cb-wrap input[type=checkbox] + .data-mols2grid-id-display {\n",
       "    padding: 0 5px 0 5px;\n",
       "}\n",
       "#mols2grid .m2g-cb-wrap .data-name-display {\n",
       "    font-size: var(--m2g-fs);\n",
       "    line-height: 16px;\n",
       "}\n",
       "\n",
       "/* Info + callback button wrap (28px high) */\n",
       "#mols2grid .m2g-cell-actions {\n",
       "    position: absolute;\n",
       "    top: 0;\n",
       "    right: 0;\n",
       "    display: flex;\n",
       "    flex-direction: row;\n",
       "    font-size: 0;\n",
       "    line-height: 0;\n",
       "    \n",
       "    /* background: yellow; */\n",
       "}\n",
       "\n",
       "/* Info button */\n",
       "#mols2grid .m2g-info {\n",
       "    width: 28px;\n",
       "    height: 28px;\n",
       "    border-radius: 2px;\n",
       "    line-height: 28px;\n",
       "    font-size: min(14px, 12px);\n",
       "    font-family: Georgia, serif;\n",
       "    font-style: italic;\n",
       "    padding: 0;\n",
       "    text-align: center;\n",
       "}\n",
       "#mols2grid .m2g-keep-tooltip .m2g-info {\n",
       "    color: #fff;\n",
       "}\n",
       "#mols2grid .m2g-keep-tooltip .m2g-info::before {\n",
       "    content: &#x27;i&#x27;;\n",
       "    width: 18px;\n",
       "    height: 18px;\n",
       "    line-height: 18px;\n",
       "    background: var(--m2g-hl);\n",
       "    position: absolute;\n",
       "    left: 5px;\n",
       "    top: 5px;\n",
       "    border-radius: 9px;\n",
       "}\n",
       "\n",
       "/* Callback button */\n",
       "#mols2grid .m2g-callback {\n",
       "    width: 28px;\n",
       "    height: 28px;\n",
       "    cursor: pointer;\n",
       "}\n",
       "#mols2grid .m2g-callback::after {\n",
       "    content: &#x27;&#x27;;\n",
       "    display: block;\n",
       "    width: 16px;\n",
       "    height: 16px;\n",
       "    margin: 6px;\n",
       "    border: var(--m2g-border);\n",
       "    border-radius: 2px;\n",
       "    background: var(--m2g-bg) var(--m2g-icn-triangle) no-repeat center;\n",
       "    transform: rotate(-90deg);\n",
       "}\n",
       "\n",
       "/* Image */\n",
       "#mols2grid .m2g-cell .data-img {\n",
       "    padding: 0;\n",
       "}\n",
       "#mols2grid .m2g-cell img,\n",
       "#mols2grid .m2g-cell svg {\n",
       "    max-width: 100%;\n",
       "    height: auto;\n",
       "    padding: 0;\n",
       "}\n",
       "#mols2grid .m2g-cell svg &gt; rect:first-child {\n",
       "    /* Remove the SVG background */\n",
       "    fill: transparent !important;\n",
       "}\n",
       "\n",
       "/* Text below image */\n",
       ".m2g-copy-blink {\n",
       "    animation: m2g-blink var(--m2g-trans) 3;\n",
       "}\n",
       "@keyframes m2g-blink {\n",
       "    0% {\n",
       "        opacity: 1;\n",
       "    }\n",
       "    49% {\n",
       "        opacity: 1;\n",
       "    }\n",
       "    50% {\n",
       "        opacity: 0;\n",
       "    }\n",
       "    100% {\n",
       "        opacity: 0;\n",
       "    }\n",
       "}\n",
       "\n",
       "/* Copyable text */\n",
       ".copy-me {\n",
       "    position: relative;\n",
       "    cursor: pointer;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Modal popup\n",
       " * - - -\n",
       " * Triggered by make_popup_callback()\n",
       " * See https://mols2grid.readthedocs.io/en/latest/notebooks/callbacks.html#Display-a-popup-containing-descriptors\n",
       " */\n",
       "\n",
       "/* Container */\n",
       "#m2g-modal-container {\n",
       "    display: flex;\n",
       "    align-items: center;\n",
       "    justify-content: center;\n",
       "    background: var(--m2g-black-10);\n",
       "    position: fixed;\n",
       "    top: 0;\n",
       "    left: 0;\n",
       "    z-index: 1;\n",
       "    width: 100%;\n",
       "    height: 100%;\n",
       "    \n",
       "    /* Transition */\n",
       "    opacity: 0;\n",
       "    transition: opacity var(--m2g-trans) linear;\n",
       "}\n",
       "\n",
       "/* Modal */\n",
       "#m2g-modal {\n",
       "    background: #fff;\n",
       "    border-radius: var(--m2g-br);\n",
       "    box-shadow: 0 0 30px var(--m2g-black-10);\n",
       "    padding: 20px;\n",
       "    position: relative;\n",
       "    max-width: calc(100% - 80px);\n",
       "    max-height: calc(100% - 80px);\n",
       "    display: flex;\n",
       "    flex-direction: column;\n",
       "    min-width: 26px;\n",
       "\n",
       "    /* Transition */\n",
       "    opacity: 0;\n",
       "    transform: translate(0, 5px);\n",
       "    transition: transform var(--m2g-trans) ease-in-out, opacity var(--m2g-trans) linear;\n",
       "}\n",
       "#m2g-modal .m2g-modal-header {\n",
       "    flex: 0 0 26px;\n",
       "    margin-bottom: 10px;\n",
       "}\n",
       "#m2g-modal .m2g-modal-header h2 {\n",
       "    margin-bottom: 0;\n",
       "}\n",
       "#m2g-modal .m2g-modal-header h2 + p {\n",
       "    font-size: 15px;\n",
       "}\n",
       "#m2g-modal .m2g-modal-body {\n",
       "    flex: 1;\n",
       "    position: relative;\n",
       "}\n",
       "\n",
       "/* Transition */\n",
       "#m2g-modal-container.show {\n",
       "    opacity: 1;\n",
       "}\n",
       "#m2g-modal-container.show #m2g-modal {\n",
       "    opacity: 1;\n",
       "    transform: translate(0, 0);\n",
       "}\n",
       "\n",
       "/* Header + close btn */\n",
       "#m2g-modal h2 {\n",
       "    line-height: 26px;\n",
       "    padding-right: 40px;\n",
       "    text-transform: capitalize;\n",
       "}\n",
       "#m2g-modal h3 {\n",
       "    \n",
       "}\n",
       "#m2g-modal button.close {\n",
       "    background: transparent;\n",
       "    padding: 0;\n",
       "    color: var(--m2g-black);\n",
       "    font-size: 1.5rem;\n",
       "    width: 40px;\n",
       "    height: 40px;\n",
       "    position: absolute;\n",
       "    top: 13px;\n",
       "    right: 13px;\n",
       "    border: none;\n",
       "}\n",
       "\n",
       "/* Image */\n",
       "#m2g-modal .svg-wrap svg {\n",
       "    max-width: 100%;\n",
       "    margin-bottom: 20px;\n",
       "}\n",
       "\n",
       "/* Separator */\n",
       "hr {\n",
       "    width: 100%;\n",
       "    height: 1px;\n",
       "    background: #ddd;\n",
       "    margin: 15px 0;\n",
       "    border: none;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Hover states\n",
       " */\n",
       "@media (hover:hover) {\n",
       "    /* Pagination */\n",
       "    #mols2grid ul.m2g-pagination li:not(.active):not(.disabled):hover {\n",
       "        background: #f0f0f0;\n",
       "        z-index: 1;\n",
       "    }\n",
       "    #mols2grid ul.m2g-pagination li.active + li:hover {\n",
       "        /* Keeping the hover border consiistent */\n",
       "        margin-left: 1px;\n",
       "        border-left: none;\n",
       "        min-width: 40px;\n",
       "    }\n",
       "\n",
       "    /* Dropdowns &amp; search */\n",
       "    #mols2grid .m2g-dropdown:not(:focus-within):hover,\n",
       "    #mols2grid .m2g-search-wrap:not(:focus-within):hover,\n",
       "    #mols2grid .m2g-sort:not(:focus-within) .m2g-order:hover {\n",
       "        background-color: #f0f0f0;\n",
       "    }\n",
       "    #mols2grid .m2g-search-wrap:not(:focus-within):hover {\n",
       "        background: #fff;\n",
       "        border-color: rgba(0,0,0,.3);\n",
       "    }\n",
       "    /* Hocus pocus to have separate hover states for dropdown and arrow */\n",
       "    #mols2grid .m2g-dropdown.m2g-sort:not(:focus-within):hover .m2g-order:not(:hover) + .m2g-display {\n",
       "        background-color: transparent;\n",
       "    }\n",
       "\n",
       "    /* Search options */\n",
       "    #mols2grid .m2g-search-options .m2g-option:not(.sel):hover {\n",
       "        background: rgba(0,0,0,.15);\n",
       "    }\n",
       "\n",
       "    /* Grid */\n",
       "    /* Note: this is in an ::after pseudo element, so the transparent\n",
       "    hover color plays nice with the cell background color. */\n",
       "    #mols2grid .m2g-cell:hover::after {\n",
       "        content: &#x27;&#x27;;\n",
       "        width: 100%;\n",
       "        height: 100%;\n",
       "        position: absolute;\n",
       "        top: 0;\n",
       "        left: 0;\n",
       "        background-color: rgba(0,0,0,0.05);\n",
       "        pointer-events: none;\n",
       "    }\n",
       "\n",
       "    /* info button */\n",
       "    #mols2grid .m2g-info:hover::before {\n",
       "        content: &#x27;i&#x27;;\n",
       "        color: #fff;\n",
       "        width: 18px;\n",
       "        height: 18px;\n",
       "        line-height: 18px;\n",
       "        background: var(--m2g-hl);\n",
       "        position: absolute;\n",
       "        left: 5px;\n",
       "        top: 5px;\n",
       "        border-radius: 9px;\n",
       "    }\n",
       "    \n",
       "    /* Callback button */\n",
       "    #mols2grid .m2g-callback:hover::after {\n",
       "        background-color: var(--m2g-black);\n",
       "        background-image: var(--m2g-icn-triangle-white);\n",
       "        border-color: transparent;\n",
       "    }\n",
       "\n",
       "    /* Copyable text */\n",
       "    .copy-me:hover {\n",
       "        text-decoration: underline;\n",
       "        text-decoration-color: var(--m2g-blue);\n",
       "    }\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Responsive behavior.\n",
       " * - - -\n",
       " * Note: container queries won&#x27;t work in older browsers,\n",
       " * but this is purely aesthetical behavior so that&#x27;s ok.\n",
       " * https://caniuse.com/css-container-queries\n",
       " */\n",
       "\n",
       "/* This sets the msg-list div as reference container */\n",
       "#mols2grid {\n",
       "    container-type: inline-size;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Functions section\n",
       " */\n",
       "\n",
       "/* When there&#x27;s not enough space to put everything in one row, we break it into two.\n",
       " * - - -\n",
       " * 870px = pagination 280 + sort 200 + search 300 + menu 40 + (3*10 gap) = 850 + 20 buffer.\n",
       " * Buffer required because the button width inside the search depends on the font.\n",
       " */\n",
       "@container (max-width: 870px) {\n",
       "    #mols2grid .m2g-functions {\n",
       "        flex-direction: column-reverse;\n",
       "        gap: 10px;\n",
       "    }\n",
       "    #mols2grid .m2g-functions .m2g-row:last-child {\n",
       "        justify-content: flex-end;\n",
       "    }\n",
       "    #mols2grid .m2g-functions .m2g-row:first-child *:last-child {\n",
       "        margin-right: 0;\n",
       "    }\n",
       "}\n",
       "\n",
       "/* When there&#x27;s not enough room for pagination + sort on one row,\n",
       " * we reduce the sort drodpwon width.\n",
       " */\n",
       "@container (max-width: 500px) {\n",
       "    #mols2grid .m2g-functions .m2g-sort {\n",
       "        width: 80px;\n",
       "        flex-basis: 80px;\n",
       "    }\n",
       "    #mols2grid .m2g-functions .m2g-sort .m2g-display {\n",
       "        font-size: 0;\n",
       "        line-height: 0;\n",
       "        padding-right: 0;\n",
       "    }\n",
       "    #mols2grid .m2g-functions .m2g-sort .m2g-display::before {\n",
       "        content: &#x27;Sort&#x27;;\n",
       "        font-size: var(--m2g-fs);\n",
       "        line-height: var(--m2g-h);\n",
       "    }\n",
       "}\n",
       "\n",
       "/* When there&#x27;s not enough room for pagination + reduced sort on one row,\n",
       " * we reduce the pagination width.\n",
       " */\n",
       "@container (max-width: 500px) {\n",
       "    /* We&#x27;re overriding min-width from different\n",
       "    locations, including responsive rules */\n",
       "    #mols2grid ul.m2g-pagination li,\n",
       "    #mols2grid ul.m2g-pagination li:last-child,\n",
       "    #mols2grid ul.m2g-pagination li.active + li:hover {\n",
       "        min-width: 0;\n",
       "    }\n",
       "}\n",
       "\n",
       "/* When there&#x27;s not enough room for searchbar + menu\n",
       " * we scale down the searchbar to fit the container.\n",
       " */\n",
       "@container (max-width: 370px) {\n",
       "    #mols2grid .m2g-functions .m2g-row .m2g-search-wrap {\n",
       "        flex: 1;\n",
       "    }\n",
       "    #mols2grid .m2g-searchbar {\n",
       "        width: calc(100% - 50px);\n",
       "    }\n",
       "    #mols2grid .m2g-search-options {\n",
       "        width: 50px;\n",
       "    }\n",
       "\n",
       "    /* Collapse options in T/M buttons */\n",
       "    #mols2grid .m2g-search-options .m2g-option {\n",
       "        width: 25px;\n",
       "        text-align: center;\n",
       "        padding: 0;\n",
       "        overflow: hidden;\n",
       "    }\n",
       "    #mols2grid .m2g-search-options .m2g-option:first-child::before {\n",
       "        content: &#x27;T\\A&#x27;\n",
       "    }\n",
       "    #mols2grid .m2g-search-options .m2g-option:last-child::before {\n",
       "        content: &#x27;S\\A&#x27;\n",
       "    }\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Grid\n",
       " */\n",
       "\n",
       "/* When there&#x27;s room for 5 columns, fall back to 4 */\n",
       "@container (min-width: 519px) and (max-width: 779px) {\n",
       "    #mols2grid .m2g-cell {\n",
       "        flex-basis: calc(100% / 4);\n",
       "    }\n",
       "}\n",
       "\n",
       "/* When there&#x27;s room for 7-11 columns, fall back to 6 */\n",
       "@container (min-width: 779px) and (max-width: 1559px) {\n",
       "    #mols2grid .m2g-cell {\n",
       "        flex-basis: calc(100% / 6);\n",
       "    }\n",
       "}\n",
       "\n",
       "/* When there&#x27;s room for 13+ columns, fall back to 12 */\n",
       "@container (min-width: 1559px) {\n",
       "    #mols2grid .m2g-cell {\n",
       "        flex-basis: calc(100% / 12);\n",
       "    }\n",
       "}\n",
       "\n",
       "            /* Custom CSS */\n",
       "            \n",
       "        &lt;/style&gt;\n",
       "        &lt;script src=&quot;https://cdnjs.cloudflare.com/ajax/libs/list.js/2.3.1/list.min.js&quot;&gt;&lt;/script&gt;\n",
       "&lt;script src=&quot;https://code.jquery.com/jquery-3.6.0.min.js&quot; integrity=&quot;sha256-/xUj+3OJU5yExlq6GSYGSHk7tPXikynS7ogEvDej/m4=&quot; crossorigin=&quot;anonymous&quot;&gt;&lt;/script&gt;\n",
       "&lt;script src=&quot;https://unpkg.com/@rdkit/rdkit@2022.3.1/Code/MinimalLib/dist/RDKit_minimal.js&quot;&gt;&lt;/script&gt;\n",
       "        &lt;script&gt;\n",
       "    // Set iframe height to fit content.\n",
       "    function fitIframe(iframe) {\n",
       "        // Ignore when there&#x27;s no iframe\n",
       "        if (!iframe) return\n",
       "\n",
       "        // Only fit height when no specific height was given.\n",
       "        if (iframe.getAttribute(&#x27;height&#x27;)) return;\n",
       "\n",
       "        // Initial fit + refit whenever the window width changes.\n",
       "        _fit()\n",
       "        $(window).on(&#x27;resize&#x27;, function() {\n",
       "            if (window.innerWidth != window.prevInnerWidth) {\n",
       "                window.prevInnerWidth = window.innerWidth\n",
       "                _fit();\n",
       "            }\n",
       "        })\n",
       "\n",
       "        // Fit iframe height to content height.\n",
       "        function _fit() {\n",
       "            var height = iframe.contentDocument.body.scrollHeight + 18 + &#x27;px&#x27;;\n",
       "            iframe.style.height = height;\n",
       "        }\n",
       "    }\n",
       "&lt;/script&gt;\n",
       "\n",
       "&lt;!-- prettier-ignore --&gt;\n",
       "&lt;script src=&quot;https://cdn.jsdelivr.net/npm/bootstrap@4.6.0/dist/js/bootstrap.bundle.min.js&quot; integrity=&quot;sha384-Piv4xVNRyMGpqkS2by6br4gNJ7DXjqk09RmUpJ8jgGtD7zP9yug3goQfGII0yAns&quot; crossorigin=&quot;anonymous&quot;&gt;&lt;/script&gt;\n",
       "        \n",
       "        &lt;!-- Custom header --&gt;\n",
       "        \n",
       "\n",
       "\n",
       "\n",
       "\n",
       "    &lt;/head&gt;\n",
       "    &lt;body class=&quot;m2g-inside-iframe&quot;&gt;\n",
       "\n",
       "\n",
       "\n",
       "        &lt;div id=&quot;mols2grid&quot; class=&quot;grid-default&quot;&gt;\n",
       "            &lt;!-- Pagination &amp; search --&gt;\n",
       "            &lt;div class=&quot;m2g-functions&quot;&gt;\n",
       "                \n",
       "                &lt;div class=&quot;m2g-row&quot;&gt;\n",
       "                    &lt;!-- Pagination --&gt;\n",
       "                    &lt;ul class=&quot;m2g-pagination&quot; class=&quot;d-flex&quot;&gt;&lt;/ul&gt;\n",
       "                    &lt;div class=&quot;m2g-gap&quot;&gt;&lt;/div&gt;\n",
       "\n",
       "                    &lt;!-- Sort dropdown --&gt;\n",
       "                    &lt;div class=&quot;m2g-dropdown m2g-sort&quot;&gt;\n",
       "                        &lt;select&gt;\n",
       "                            \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;mols2grid-id&quot; selected&gt;Index&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-Name&quot;&gt;Name&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                            \n",
       "                            &lt;option value=&quot;checkbox&quot;&gt;Selected&lt;/option&gt;\n",
       "                            \n",
       "                        &lt;/select&gt;\n",
       "                        &lt;div class=&quot;m2g-order&quot;&gt;&lt;/div&gt;\n",
       "                        &lt;div class=&quot;m2g-display&quot;&gt;\n",
       "                            Index\n",
       "                        &lt;/div&gt;\n",
       "                    &lt;/div&gt;\n",
       "                &lt;/div&gt;\n",
       "                &lt;div class=&quot;m2g-row&quot;&gt;\n",
       "                    &lt;!-- Search bar --&gt;\n",
       "                    &lt;div class=&quot;m2g-search-wrap&quot;&gt;\n",
       "                        &lt;input\n",
       "                            type=&quot;text&quot;\n",
       "                            class=&quot;m2g-searchbar form-control&quot;\n",
       "                            placeholder=&quot;Search&quot;\n",
       "                            aria-label=&quot;Search&quot;\n",
       "                            aria-describedby=&quot;basic-addon1&quot;\n",
       "                        /&gt;\n",
       "                        &lt;div class=&quot;m2g-search-options&quot;&gt;\n",
       "                            &lt;div class=&quot;m2g-option m2g-search-text sel&quot;&gt;Text&lt;/div&gt;\n",
       "                            &lt;div class=&quot;m2g-option m2g-search-smarts&quot;&gt;SMARTS&lt;/div&gt;\n",
       "                        &lt;/div&gt;\n",
       "                    &lt;/div&gt;\n",
       "\n",
       "                    &lt;!-- Action dropdown --&gt;\n",
       "                    &lt;div class=&quot;m2g-dropdown m2g-actions&quot;&gt;\n",
       "                        &lt;select&gt;\n",
       "                            &lt;option hidden&gt;-&lt;/option&gt;\n",
       "                            &lt;option value=&quot;select-all&quot;&gt;Select all&lt;/option&gt;\n",
       "                            &lt;option value=&quot;select-matching&quot;&gt;Select matching&lt;/option&gt;\n",
       "                            &lt;option value=&quot;unselect-all&quot;&gt;Unselect all&lt;/option&gt;\n",
       "                            &lt;option value=&quot;invert&quot;&gt;Invert&lt;/option&gt;\n",
       "                            &lt;option value=&quot;copy&quot;&gt;Copy to clipboard&lt;/option&gt;\n",
       "                            &lt;option value=&quot;save-smiles&quot;&gt;Save SMILES&lt;/option&gt;\n",
       "                            &lt;option value=&quot;save-csv&quot;&gt;Save CSV&lt;/option&gt;\n",
       "                        &lt;/select&gt;\n",
       "                        &lt;div class=&quot;m2g-icon&quot;&gt;\n",
       "                            &lt;svg width=&quot;20&quot; height=&quot;20&quot; viewBox=&quot;0 0 20 20&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot;&gt;\n",
       "                                &lt;path d=&quot;M11.5 4C11.5 4.82843 10.8284 5.5 10 5.5C9.17157 5.5 8.5 4.82843 8.5 4C8.5 3.17157 9.17157 2.5 10 2.5C10.8284 2.5 11.5 3.17157 11.5 4ZM11.5 10C11.5 10.8284 10.8284 11.5 10 11.5C9.17157 11.5 8.5 10.8284 8.5 10C8.5 9.17157 9.17157 8.5 10 8.5C10.8284 8.5 11.5 9.17157 11.5 10ZM10 17.5C10.8284 17.5 11.5 16.8284 11.5 16C11.5 15.1716 10.8284 14.5 10 14.5C9.17157 14.5 8.5 15.1716 8.5 16C8.5 16.8284 9.17157 17.5 10 17.5Z&quot;/&gt;\n",
       "                            &lt;/svg&gt;\n",
       "                        &lt;/div&gt;\n",
       "                    &lt;/div&gt;\n",
       "                &lt;/div&gt;\n",
       "            &lt;/div&gt;\n",
       "\n",
       "            &lt;!-- Grid --&gt;\n",
       "            \n",
       "            &lt;div class=&quot;m2g-list&quot;&gt;&lt;div class=&quot;m2g-cell&quot; data-mols2grid-id=&quot;0&quot; tabindex=&quot;0&quot;&gt;&lt;div class=&quot;m2g-cb-wrap&quot;&gt;&lt;input type=&quot;checkbox&quot; tabindex=&quot;-1&quot; class=&quot;position-relative float-left cached_checkbox&quot;&gt;&lt;div class=&quot;m2g-cb&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data-mols2grid-id-display&quot;&gt;&lt;/div&gt;&lt;/div&gt;&lt;div class=&quot;m2g-cell-actions&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-img copy-me&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-Name copy-me&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-SMILES copy-me&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;/div&gt;&lt;/div&gt;\n",
       "        &lt;/div&gt;\n",
       "        &lt;script&gt;\n",
       "            // list.js\n",
       "var listObj = new List(&#x27;mols2grid&#x27;, {\n",
       "    listClass: &#x27;m2g-list&#x27;,\n",
       "    valueNames: [{data: [&#x27;mols2grid-id&#x27;]}, &#x27;data-img&#x27;, &#x27;data-Name&#x27;, &#x27;data-SMILES&#x27;, &#x27;data-mols2grid-id&#x27;, &#x27;data-mols2grid-id-display&#x27;],\n",
       "    item: &#x27;&lt;div class=&quot;m2g-cell&quot; data-mols2grid-id=&quot;0&quot; tabindex=&quot;0&quot;&gt;&lt;div class=&quot;m2g-cb-wrap&quot;&gt;&lt;input type=&quot;checkbox&quot; tabindex=&quot;-1&quot; class=&quot;position-relative float-left cached_checkbox&quot;&gt;&lt;div class=&quot;m2g-cb&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data-mols2grid-id-display&quot;&gt;&lt;/div&gt;&lt;/div&gt;&lt;div class=&quot;m2g-cell-actions&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-img copy-me&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-Name copy-me&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-SMILES copy-me&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;/div&gt;&#x27;,\n",
       "    page: 24,\n",
       "    pagination: {\n",
       "        paginationClass: &quot;m2g-pagination&quot;,\n",
       "        item: &#x27;&lt;li class=&quot;page-item&quot;&gt;&lt;a class=&quot;page page-link&quot; href=&quot;#&quot; onclick=&quot;event.preventDefault()&quot;&gt;&lt;/a&gt;&lt;/li&gt;&#x27;,\n",
       "        innerWindow: 1,\n",
       "        outerWindow: 1,\n",
       "    },\n",
       "});\n",
       "listObj.remove(&quot;mols2grid-id&quot;, &quot;0&quot;);\n",
       "listObj.add([{&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;19844301_1576365_1861052&quot;, &quot;data-SMILES&quot;: &quot;CNC(=O)c1n[nH]c(-n2c([C@H](N)CNC(=N)N)nc3c(=O)[nH]c(=O)[nH]c3c2=O)n1&quot;, &quot;mols2grid-id&quot;: 0, &quot;data-mols2grid-id-display&quot;: 0}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;19844301_1576365_26895819&quot;, &quot;data-SMILES&quot;: &quot;CNC(=O)c1n[nH]c(-n2c([C@H](N)CNC(=N)N)nc3c(c2=O)c(=O)n(C)c(=O)n3C)n1&quot;, &quot;mols2grid-id&quot;: 1, &quot;data-mols2grid-id-display&quot;: 1}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;19844301_1576365_19737344&quot;, &quot;data-SMILES&quot;: &quot;CNC(=O)c1n[nH]c(-n2c([C@H](N)CNC(=N)N)nc3[nH][nH]c(=O)c3c2=O)n1&quot;, &quot;mols2grid-id&quot;: 2, &quot;data-mols2grid-id-display&quot;: 2}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;19844301_1576365_4876898&quot;, &quot;data-SMILES&quot;: &quot;CNC(=O)c1n[nH]c(-n2c([C@H](N)CNC(=N)N)nc3c(=O)[nH]c(N)nc3c2=O)n1&quot;, &quot;mols2grid-id&quot;: 3, &quot;data-mols2grid-id-display&quot;: 3}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;19844301_1576365_2534273&quot;, &quot;data-SMILES&quot;: &quot;CNC(=O)c1n[nH]c(-n2c([C@H](N)CNC(=N)N)nc3cnn(C)c3c2=O)n1&quot;, &quot;mols2grid-id&quot;: 4, &quot;data-mols2grid-id-display&quot;: 4}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;19844301_1576365_21298040&quot;, &quot;data-SMILES&quot;: &quot;CNC(=O)c1n[nH]c(-n2c([C@H](N)CNC(=N)N)nc3nc(N)c(Cl)nc3c2=O)n1&quot;, &quot;mols2grid-id&quot;: 5, &quot;data-mols2grid-id-display&quot;: 5}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;19844301_1576365_39083039&quot;, &quot;data-SMILES&quot;: &quot;CNC(=O)c1n[nH]c(-n2c([C@H](N)CNC(=N)N)nc3cnncc3c2=O)n1&quot;, &quot;mols2grid-id&quot;: 6, &quot;data-mols2grid-id-display&quot;: 6}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;19844301_1576365_19850925&quot;, &quot;data-SMILES&quot;: &quot;CNC(=O)c1n[nH]c(-n2c([C@H](N)CNC(=N)N)nc3c(cnn3C)c2=O)n1&quot;, &quot;mols2grid-id&quot;: 7, &quot;data-mols2grid-id-display&quot;: 7}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;19844301_1576365_5424162&quot;, &quot;data-SMILES&quot;: &quot;CNC(=O)c1n[nH]c(-n2c([C@H](N)CNC(=N)N)nc3c(cnc(=O)n3C)c2=O)n1&quot;, &quot;mols2grid-id&quot;: 8, &quot;data-mols2grid-id-display&quot;: 8}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;19844301_1576365_11804330&quot;, &quot;data-SMILES&quot;: &quot;CNC(=O)c1n[nH]c(-n2c([C@H](N)CNC(=N)N)nc3cncnc3c2=O)n1&quot;, &quot;mols2grid-id&quot;: 9, &quot;data-mols2grid-id-display&quot;: 9}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;19844301_35024242_1861052&quot;, &quot;data-SMILES&quot;: &quot;CNC(=O)c1n[nH]c(-n2c([C@H](N)CN(C)C)nc3c(=O)[nH]c(=O)[nH]c3c2=O)n1&quot;, &quot;mols2grid-id&quot;: 10, &quot;data-mols2grid-id-display&quot;: 10}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;19844301_35024242_26895819&quot;, &quot;data-SMILES&quot;: &quot;CNC(=O)c1n[nH]c(-n2c([C@H](N)CN(C)C)nc3c(c2=O)c(=O)n(C)c(=O)n3C)n1&quot;, &quot;mols2grid-id&quot;: 11, &quot;data-mols2grid-id-display&quot;: 11}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;19844301_35024242_19737344&quot;, &quot;data-SMILES&quot;: &quot;CNC(=O)c1n[nH]c(-n2c([C@H](N)CN(C)C)nc3[nH][nH]c(=O)c3c2=O)n1&quot;, &quot;mols2grid-id&quot;: 12, &quot;data-mols2grid-id-display&quot;: 12}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;19844301_35024242_4876898&quot;, &quot;data-SMILES&quot;: &quot;CNC(=O)c1n[nH]c(-n2c([C@H](N)CN(C)C)nc3c(=O)[nH]c(N)nc3c2=O)n1&quot;, &quot;mols2grid-id&quot;: 13, &quot;data-mols2grid-id-display&quot;: 13}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;19844301_35024242_2534273&quot;, &quot;data-SMILES&quot;: &quot;CNC(=O)c1n[nH]c(-n2c([C@H](N)CN(C)C)nc3cnn(C)c3c2=O)n1&quot;, &quot;mols2grid-id&quot;: 14, &quot;data-mols2grid-id-display&quot;: 14}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;19844301_35024242_21298040&quot;, &quot;data-SMILES&quot;: &quot;CNC(=O)c1n[nH]c(-n2c([C@H](N)CN(C)C)nc3nc(N)c(Cl)nc3c2=O)n1&quot;, &quot;mols2grid-id&quot;: 15, &quot;data-mols2grid-id-display&quot;: 15}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;19844301_35024242_39083039&quot;, &quot;data-SMILES&quot;: &quot;CNC(=O)c1n[nH]c(-n2c([C@H](N)CN(C)C)nc3cnncc3c2=O)n1&quot;, &quot;mols2grid-id&quot;: 16, &quot;data-mols2grid-id-display&quot;: 16}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;19844301_35024242_19850925&quot;, &quot;data-SMILES&quot;: &quot;CNC(=O)c1n[nH]c(-n2c([C@H](N)CN(C)C)nc3c(cnn3C)c2=O)n1&quot;, &quot;mols2grid-id&quot;: 17, &quot;data-mols2grid-id-display&quot;: 17}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;19844301_35024242_5424162&quot;, &quot;data-SMILES&quot;: &quot;CNC(=O)c1n[nH]c(-n2c([C@H](N)CN(C)C)nc3c(cnc(=O)n3C)c2=O)n1&quot;, &quot;mols2grid-id&quot;: 18, &quot;data-mols2grid-id-display&quot;: 18}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;19844301_35024242_11804330&quot;, &quot;data-SMILES&quot;: &quot;CNC(=O)c1n[nH]c(-n2c([C@H](N)CN(C)C)nc3cncnc3c2=O)n1&quot;, &quot;mols2grid-id&quot;: 19, &quot;data-mols2grid-id-display&quot;: 19}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;19844301_4294607_1861052&quot;, &quot;data-SMILES&quot;: &quot;CNC(=O)c1n[nH]c(-n2c(Cn3nnc(N)n3)nc3c(=O)[nH]c(=O)[nH]c3c2=O)n1&quot;, &quot;mols2grid-id&quot;: 20, &quot;data-mols2grid-id-display&quot;: 20}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;19844301_4294607_26895819&quot;, &quot;data-SMILES&quot;: &quot;CNC(=O)c1n[nH]c(-n2c(Cn3nnc(N)n3)nc3c(c2=O)c(=O)n(C)c(=O)n3C)n1&quot;, &quot;mols2grid-id&quot;: 21, &quot;data-mols2grid-id-display&quot;: 21}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;19844301_4294607_19737344&quot;, &quot;data-SMILES&quot;: &quot;CNC(=O)c1n[nH]c(-n2c(Cn3nnc(N)n3)nc3[nH][nH]c(=O)c3c2=O)n1&quot;, &quot;mols2grid-id&quot;: 22, &quot;data-mols2grid-id-display&quot;: 22}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;19844301_4294607_4876898&quot;, &quot;data-SMILES&quot;: &quot;CNC(=O)c1n[nH]c(-n2c(Cn3nnc(N)n3)nc3c(=O)[nH]c(N)nc3c2=O)n1&quot;, &quot;mols2grid-id&quot;: 23, &quot;data-mols2grid-id-display&quot;: 23}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;19844301_4294607_2534273&quot;, &quot;data-SMILES&quot;: &quot;CNC(=O)c1n[nH]c(-n2c(Cn3nnc(N)n3)nc3cnn(C)c3c2=O)n1&quot;, &quot;mols2grid-id&quot;: 24, &quot;data-mols2grid-id-display&quot;: 24}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;19844301_4294607_21298040&quot;, &quot;data-SMILES&quot;: &quot;CNC(=O)c1n[nH]c(-n2c(Cn3nnc(N)n3)nc3nc(N)c(Cl)nc3c2=O)n1&quot;, &quot;mols2grid-id&quot;: 25, &quot;data-mols2grid-id-display&quot;: 25}, 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&quot;895342_895342_2534273&quot;, &quot;data-SMILES&quot;: &quot;Cn1ncc2nc([C@H](N)CO)n([C@H](CO)C(=O)O)c(=O)c21&quot;, &quot;mols2grid-id&quot;: 954, &quot;data-mols2grid-id-display&quot;: 954}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_895342_21298040&quot;, &quot;data-SMILES&quot;: &quot;Nc1nc2nc([C@H](N)CO)n([C@H](CO)C(=O)O)c(=O)c2nc1Cl&quot;, &quot;mols2grid-id&quot;: 955, &quot;data-mols2grid-id-display&quot;: 955}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_895342_39083039&quot;, &quot;data-SMILES&quot;: &quot;N[C@H](CO)c1nc2cnncc2c(=O)n1[C@H](CO)C(=O)O&quot;, &quot;mols2grid-id&quot;: 956, &quot;data-mols2grid-id-display&quot;: 956}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_895342_19850925&quot;, &quot;data-SMILES&quot;: &quot;Cn1ncc2c(=O)n([C@H](CO)C(=O)O)c([C@H](N)CO)nc21&quot;, &quot;mols2grid-id&quot;: 957, &quot;data-mols2grid-id-display&quot;: 957}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_895342_5424162&quot;, &quot;data-SMILES&quot;: &quot;Cn1c(=O)ncc2c(=O)n([C@H](CO)C(=O)O)c([C@H](N)CO)nc21&quot;, &quot;mols2grid-id&quot;: 958, &quot;data-mols2grid-id-display&quot;: 958}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_895342_11804330&quot;, &quot;data-SMILES&quot;: &quot;N[C@H](CO)c1nc2cncnc2c(=O)n1[C@H](CO)C(=O)O&quot;, &quot;mols2grid-id&quot;: 959, &quot;data-mols2grid-id-display&quot;: 959}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_52986906_1861052&quot;, &quot;data-SMILES&quot;: &quot;NCC[C@H](N)c1nc2c(=O)[nH]c(=O)[nH]c2c(=O)n1[C@H](CO)C(=O)O&quot;, &quot;mols2grid-id&quot;: 960, &quot;data-mols2grid-id-display&quot;: 960}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_52986906_26895819&quot;, &quot;data-SMILES&quot;: &quot;Cn1c(=O)c2c(=O)n([C@H](CO)C(=O)O)c([C@@H](N)CCN)nc2n(C)c1=O&quot;, &quot;mols2grid-id&quot;: 961, &quot;data-mols2grid-id-display&quot;: 961}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_52986906_19737344&quot;, &quot;data-SMILES&quot;: &quot;NCC[C@H](N)c1nc2[nH][nH]c(=O)c2c(=O)n1[C@H](CO)C(=O)O&quot;, &quot;mols2grid-id&quot;: 962, &quot;data-mols2grid-id-display&quot;: 962}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_52986906_4876898&quot;, &quot;data-SMILES&quot;: &quot;NCC[C@H](N)c1nc2c(=O)[nH]c(N)nc2c(=O)n1[C@H](CO)C(=O)O&quot;, &quot;mols2grid-id&quot;: 963, &quot;data-mols2grid-id-display&quot;: 963}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_52986906_2534273&quot;, &quot;data-SMILES&quot;: &quot;Cn1ncc2nc([C@@H](N)CCN)n([C@H](CO)C(=O)O)c(=O)c21&quot;, &quot;mols2grid-id&quot;: 964, &quot;data-mols2grid-id-display&quot;: 964}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_52986906_21298040&quot;, &quot;data-SMILES&quot;: &quot;NCC[C@H](N)c1nc2nc(N)c(Cl)nc2c(=O)n1[C@H](CO)C(=O)O&quot;, &quot;mols2grid-id&quot;: 965, &quot;data-mols2grid-id-display&quot;: 965}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_52986906_39083039&quot;, &quot;data-SMILES&quot;: &quot;NCC[C@H](N)c1nc2cnncc2c(=O)n1[C@H](CO)C(=O)O&quot;, &quot;mols2grid-id&quot;: 966, &quot;data-mols2grid-id-display&quot;: 966}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_52986906_19850925&quot;, &quot;data-SMILES&quot;: &quot;Cn1ncc2c(=O)n([C@H](CO)C(=O)O)c([C@@H](N)CCN)nc21&quot;, &quot;mols2grid-id&quot;: 967, &quot;data-mols2grid-id-display&quot;: 967}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_52986906_5424162&quot;, &quot;data-SMILES&quot;: &quot;Cn1c(=O)ncc2c(=O)n([C@H](CO)C(=O)O)c([C@@H](N)CCN)nc21&quot;, &quot;mols2grid-id&quot;: 968, &quot;data-mols2grid-id-display&quot;: 968}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_52986906_11804330&quot;, &quot;data-SMILES&quot;: &quot;NCC[C@H](N)c1nc2cncnc2c(=O)n1[C@H](CO)C(=O)O&quot;, &quot;mols2grid-id&quot;: 969, &quot;data-mols2grid-id-display&quot;: 969}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_895103_1861052&quot;, &quot;data-SMILES&quot;: &quot;C[C@@H](O)[C@H](N)c1nc2c(=O)[nH]c(=O)[nH]c2c(=O)n1[C@H](CO)C(=O)O&quot;, &quot;mols2grid-id&quot;: 970, &quot;data-mols2grid-id-display&quot;: 970}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_895103_26895819&quot;, &quot;data-SMILES&quot;: &quot;C[C@@H](O)[C@H](N)c1nc2c(c(=O)n1[C@H](CO)C(=O)O)c(=O)n(C)c(=O)n2C&quot;, &quot;mols2grid-id&quot;: 971, &quot;data-mols2grid-id-display&quot;: 971}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_895103_19737344&quot;, &quot;data-SMILES&quot;: &quot;C[C@@H](O)[C@H](N)c1nc2[nH][nH]c(=O)c2c(=O)n1[C@H](CO)C(=O)O&quot;, &quot;mols2grid-id&quot;: 972, &quot;data-mols2grid-id-display&quot;: 972}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_895103_4876898&quot;, &quot;data-SMILES&quot;: &quot;C[C@@H](O)[C@H](N)c1nc2c(=O)[nH]c(N)nc2c(=O)n1[C@H](CO)C(=O)O&quot;, &quot;mols2grid-id&quot;: 973, &quot;data-mols2grid-id-display&quot;: 973}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_895103_2534273&quot;, &quot;data-SMILES&quot;: &quot;C[C@@H](O)[C@H](N)c1nc2cnn(C)c2c(=O)n1[C@H](CO)C(=O)O&quot;, &quot;mols2grid-id&quot;: 974, &quot;data-mols2grid-id-display&quot;: 974}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_895103_21298040&quot;, &quot;data-SMILES&quot;: &quot;C[C@@H](O)[C@H](N)c1nc2nc(N)c(Cl)nc2c(=O)n1[C@H](CO)C(=O)O&quot;, &quot;mols2grid-id&quot;: 975, &quot;data-mols2grid-id-display&quot;: 975}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_895103_39083039&quot;, &quot;data-SMILES&quot;: &quot;C[C@@H](O)[C@H](N)c1nc2cnncc2c(=O)n1[C@H](CO)C(=O)O&quot;, &quot;mols2grid-id&quot;: 976, &quot;data-mols2grid-id-display&quot;: 976}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_895103_19850925&quot;, &quot;data-SMILES&quot;: &quot;C[C@@H](O)[C@H](N)c1nc2c(cnn2C)c(=O)n1[C@H](CO)C(=O)O&quot;, &quot;mols2grid-id&quot;: 977, &quot;data-mols2grid-id-display&quot;: 977}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_895103_5424162&quot;, &quot;data-SMILES&quot;: &quot;C[C@@H](O)[C@H](N)c1nc2c(cnc(=O)n2C)c(=O)n1[C@H](CO)C(=O)O&quot;, &quot;mols2grid-id&quot;: 978, &quot;data-mols2grid-id-display&quot;: 978}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_895103_11804330&quot;, &quot;data-SMILES&quot;: &quot;C[C@@H](O)[C@H](N)c1nc2cncnc2c(=O)n1[C@H](CO)C(=O)O&quot;, &quot;mols2grid-id&quot;: 979, &quot;data-mols2grid-id-display&quot;: 979}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_2560808_1861052&quot;, &quot;data-SMILES&quot;: &quot;NC(=O)[C@H](N)CCc1nc2c(=O)[nH]c(=O)[nH]c2c(=O)n1[C@H](CO)C(=O)O&quot;, &quot;mols2grid-id&quot;: 980, &quot;data-mols2grid-id-display&quot;: 980}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_2560808_26895819&quot;, &quot;data-SMILES&quot;: &quot;Cn1c(=O)c2c(=O)n([C@H](CO)C(=O)O)c(CC[C@@H](N)C(N)=O)nc2n(C)c1=O&quot;, &quot;mols2grid-id&quot;: 981, &quot;data-mols2grid-id-display&quot;: 981}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_2560808_19737344&quot;, &quot;data-SMILES&quot;: &quot;NC(=O)[C@H](N)CCc1nc2[nH][nH]c(=O)c2c(=O)n1[C@H](CO)C(=O)O&quot;, &quot;mols2grid-id&quot;: 982, &quot;data-mols2grid-id-display&quot;: 982}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_2560808_4876898&quot;, &quot;data-SMILES&quot;: &quot;NC(=O)[C@H](N)CCc1nc2c(=O)[nH]c(N)nc2c(=O)n1[C@H](CO)C(=O)O&quot;, &quot;mols2grid-id&quot;: 983, &quot;data-mols2grid-id-display&quot;: 983}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_2560808_2534273&quot;, &quot;data-SMILES&quot;: &quot;Cn1ncc2nc(CC[C@@H](N)C(N)=O)n([C@H](CO)C(=O)O)c(=O)c21&quot;, &quot;mols2grid-id&quot;: 984, &quot;data-mols2grid-id-display&quot;: 984}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_2560808_21298040&quot;, &quot;data-SMILES&quot;: &quot;NC(=O)[C@H](N)CCc1nc2nc(N)c(Cl)nc2c(=O)n1[C@H](CO)C(=O)O&quot;, &quot;mols2grid-id&quot;: 985, &quot;data-mols2grid-id-display&quot;: 985}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_2560808_39083039&quot;, &quot;data-SMILES&quot;: &quot;NC(=O)[C@H](N)CCc1nc2cnncc2c(=O)n1[C@H](CO)C(=O)O&quot;, &quot;mols2grid-id&quot;: 986, &quot;data-mols2grid-id-display&quot;: 986}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_2560808_19850925&quot;, &quot;data-SMILES&quot;: &quot;Cn1ncc2c(=O)n([C@H](CO)C(=O)O)c(CC[C@@H](N)C(N)=O)nc21&quot;, &quot;mols2grid-id&quot;: 987, &quot;data-mols2grid-id-display&quot;: 987}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_2560808_5424162&quot;, &quot;data-SMILES&quot;: &quot;Cn1c(=O)ncc2c(=O)n([C@H](CO)C(=O)O)c(CC[C@@H](N)C(N)=O)nc21&quot;, &quot;mols2grid-id&quot;: 988, &quot;data-mols2grid-id-display&quot;: 988}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_2560808_11804330&quot;, &quot;data-SMILES&quot;: &quot;NC(=O)[C@H](N)CCc1nc2cncnc2c(=O)n1[C@H](CO)C(=O)O&quot;, &quot;mols2grid-id&quot;: 989, &quot;data-mols2grid-id-display&quot;: 989}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_1637970_1861052&quot;, &quot;data-SMILES&quot;: &quot;NCC(=O)NCCc1nc2c(=O)[nH]c(=O)[nH]c2c(=O)n1[C@H](CO)C(=O)O&quot;, &quot;mols2grid-id&quot;: 990, &quot;data-mols2grid-id-display&quot;: 990}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_1637970_26895819&quot;, &quot;data-SMILES&quot;: &quot;Cn1c(=O)c2c(=O)n([C@H](CO)C(=O)O)c(CCNC(=O)CN)nc2n(C)c1=O&quot;, &quot;mols2grid-id&quot;: 991, &quot;data-mols2grid-id-display&quot;: 991}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_1637970_19737344&quot;, &quot;data-SMILES&quot;: &quot;NCC(=O)NCCc1nc2[nH][nH]c(=O)c2c(=O)n1[C@H](CO)C(=O)O&quot;, &quot;mols2grid-id&quot;: 992, &quot;data-mols2grid-id-display&quot;: 992}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_1637970_4876898&quot;, &quot;data-SMILES&quot;: &quot;NCC(=O)NCCc1nc2c(=O)[nH]c(N)nc2c(=O)n1[C@H](CO)C(=O)O&quot;, &quot;mols2grid-id&quot;: 993, &quot;data-mols2grid-id-display&quot;: 993}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_1637970_2534273&quot;, &quot;data-SMILES&quot;: &quot;Cn1ncc2nc(CCNC(=O)CN)n([C@H](CO)C(=O)O)c(=O)c21&quot;, &quot;mols2grid-id&quot;: 994, &quot;data-mols2grid-id-display&quot;: 994}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_1637970_21298040&quot;, &quot;data-SMILES&quot;: &quot;NCC(=O)NCCc1nc2nc(N)c(Cl)nc2c(=O)n1[C@H](CO)C(=O)O&quot;, &quot;mols2grid-id&quot;: 995, &quot;data-mols2grid-id-display&quot;: 995}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_1637970_39083039&quot;, &quot;data-SMILES&quot;: &quot;NCC(=O)NCCc1nc2cnncc2c(=O)n1[C@H](CO)C(=O)O&quot;, &quot;mols2grid-id&quot;: 996, &quot;data-mols2grid-id-display&quot;: 996}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_1637970_19850925&quot;, &quot;data-SMILES&quot;: &quot;Cn1ncc2c(=O)n([C@H](CO)C(=O)O)c(CCNC(=O)CN)nc21&quot;, &quot;mols2grid-id&quot;: 997, &quot;data-mols2grid-id-display&quot;: 997}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_1637970_5424162&quot;, &quot;data-SMILES&quot;: &quot;Cn1c(=O)ncc2c(=O)n([C@H](CO)C(=O)O)c(CCNC(=O)CN)nc21&quot;, &quot;mols2grid-id&quot;: 998, &quot;data-mols2grid-id-display&quot;: 998}, {&quot;data-img&quot;: null, &quot;data-Name&quot;: &quot;895342_1637970_11804330&quot;, &quot;data-SMILES&quot;: &quot;NCC(=O)NCCc1nc2cncnc2c(=O)n1[C@H](CO)C(=O)O&quot;, &quot;mols2grid-id&quot;: 999, &quot;data-mols2grid-id-display&quot;: 999}]);\n",
       "\n",
       "\n",
       "// filter\n",
       "if (window.parent.mols2grid_lists === undefined) {\n",
       "    window.parent.mols2grid_lists = {};\n",
       "}\n",
       "window.parent.mols2grid_lists[&quot;default&quot;] = listObj;\n",
       "\n",
       "\n",
       "// selection\n",
       "class MolStorage extends Map {\n",
       "    multi_set(_id, _smiles) {\n",
       "        for (let i = 0; i &lt; _id.length; i++) {\n",
       "            this.set(_id[i], _smiles[i])\n",
       "        }\n",
       "    }\n",
       "    multi_del(_id) {\n",
       "        for (let i = 0; i &lt; _id.length; i++) {\n",
       "            this.delete(_id[i])\n",
       "        }\n",
       "    }\n",
       "    to_dict() {\n",
       "        var content = &#x27;{&#x27;\n",
       "        for (let [key, value] of this) {\n",
       "            content += key + &#x27;:&#x27; + JSON.stringify(value) + &#x27;,&#x27;\n",
       "        }\n",
       "        content = content.length &gt; 1 ? content.slice(0, -1) : content\n",
       "        content += &#x27;}&#x27;\n",
       "        return content\n",
       "    }\n",
       "    to_keys() {\n",
       "        var content = []\n",
       "        for (let [key] of this) {\n",
       "            content.push(key)\n",
       "        }\n",
       "        return content\n",
       "    }\n",
       "    download_smi(fileName, allItems) {\n",
       "        var content = &#x27;&#x27;\n",
       "\n",
       "        if (allItems) {\n",
       "            // Gather all smiles\n",
       "            for (var item of allItems) {\n",
       "                var smiles = item.values()[&#x27;data-SMILES&#x27;]\n",
       "                var id = item.values()[&#x27;mols2grid-id&#x27;]\n",
       "                content += smiles + &#x27; &#x27; + id + &#x27;\\n&#x27;\n",
       "            }\n",
       "        } else {\n",
       "            // Gather selected smiles\n",
       "            for (let [key, value] of this) {\n",
       "                content += value + &#x27; &#x27; + key + &#x27;\\n&#x27;\n",
       "            }\n",
       "        }\n",
       "\n",
       "        var a = document.createElement(&#x27;a&#x27;)\n",
       "        var file = new Blob([content], { type: &#x27;text/plain&#x27; })\n",
       "        a.href = URL.createObjectURL(file)\n",
       "        a.download = fileName\n",
       "        a.click()\n",
       "        a.remove()\n",
       "    }\n",
       "}\n",
       "var SELECTION = new MolStorage();\n",
       "\n",
       "\n",
       "\n",
       "// kernel\n",
       "function add_selection(grid_id, _id, smiles) {\n",
       "    SELECTION.multi_set(_id, smiles);\n",
       "    let model = window.parent[&quot;_MOLS2GRID_&quot; + grid_id];\n",
       "    if (model) {\n",
       "        model.set(&quot;selection&quot;, SELECTION.to_dict());\n",
       "        model.save_changes();\n",
       "    }\n",
       "}\n",
       "function del_selection(grid_id, _id) {\n",
       "    SELECTION.multi_del(_id);\n",
       "    let model = window.parent[&quot;_MOLS2GRID_&quot; + grid_id];\n",
       "    if (model) {\n",
       "        model.set(&quot;selection&quot;, SELECTION.to_dict());\n",
       "        model.save_changes();\n",
       "    }\n",
       "}\n",
       "if (window.parent.IPython !== undefined) {\n",
       "    // Jupyter notebook\n",
       "    var kernel_env = &quot;jupyter&quot;;\n",
       "} else if (window.parent.google !== undefined) {\n",
       "    // Google colab\n",
       "    var kernel_env = &quot;colab&quot;;\n",
       "} else {\n",
       "    var kernel_env = null;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "// sort\n",
       "var sortField = &#x27;mols2grid-id&#x27;\n",
       "var sortOrder = &#x27;asc&#x27;\n",
       "\n",
       "// Sort dropdown\n",
       "$(&#x27;#mols2grid .m2g-sort select&#x27;).change(sort)\n",
       "\n",
       "// Sort order\n",
       "$(&#x27;#mols2grid .m2g-order&#x27;).click(flipSort)\n",
       "\n",
       "function sort(e) {\n",
       "    if (e) {\n",
       "        sortField = e.target.value\n",
       "        var selectedOption = e.target.options[e.target.selectedIndex]\n",
       "        var sortFieldDisplay = selectedOption.text\n",
       "    }\n",
       "\n",
       "    // Sort\n",
       "    if (sortField == &#x27;checkbox&#x27;) {\n",
       "        listObj.sort(&#x27;mols2grid-id&#x27;, {order: sortOrder, sortFunction: checkboxSort})\n",
       "    } else {\n",
       "        listObj.sort(sortField, {order: sortOrder, sortFunction: mols2gridSortFunction})\n",
       "    }\n",
       "\n",
       "    // Update UI.\n",
       "    $(this).parent().find(&#x27;.m2g-display&#x27;).text(sortFieldDisplay)\n",
       "}\n",
       "\n",
       "// prettier-ignore\n",
       "function flipSort() {\n",
       "    $(this).parent().removeClass(&#x27;m2d-arrow-&#x27; + sortOrder)\n",
       "    sortOrder = sortOrder === &#x27;desc&#x27; ? &#x27;asc&#x27; : &#x27;desc&#x27;\n",
       "    $(this).parent().addClass(&#x27;m2d-arrow-&#x27; + sortOrder)\n",
       "    sort()\n",
       "}\n",
       "\n",
       "function mols2gridSortFunction(itemA, itemB, options) {\n",
       "    var x = itemA.values()[options.valueName]\n",
       "    var y = itemB.values()[options.valueName]\n",
       "    if (typeof x === &#x27;number&#x27;) {\n",
       "        if (isFinite(x - y)) {\n",
       "            return x - y\n",
       "        } else {\n",
       "            return isFinite(x) ? -1 : 1\n",
       "        }\n",
       "    } else {\n",
       "        x = x ? x.toLowerCase() : x\n",
       "        y = y ? y.toLowerCase() : y\n",
       "        return x &lt; y ? -1 : x &gt; y ? 1 : 0\n",
       "    }\n",
       "}\n",
       "function checkboxSort(itemA, itemB, options) {\n",
       "    if (itemA.elm !== undefined) {\n",
       "        var checkedA = itemA.elm.querySelector(&#x27;input[type=checkbox]&#x27;).checked\n",
       "        if (itemB.elm !== undefined) {\n",
       "            var checkedB = itemB.elm.querySelector(&#x27;input[type=checkbox]&#x27;).checked\n",
       "            if (checkedA &amp;&amp; !checkedB) {\n",
       "                return -1\n",
       "            } else if (!checkedA &amp;&amp; checkedB) {\n",
       "                return 1\n",
       "            } else {\n",
       "                return 0\n",
       "            }\n",
       "        } else {\n",
       "            return -1\n",
       "        }\n",
       "    } else if (itemB.elm !== undefined) {\n",
       "        return 1\n",
       "    } else {\n",
       "        return 0\n",
       "    }\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "// grid interactions (select, click, tooltip, key events)\n",
       "// Check if selection UI is supported.\n",
       "var supportSelection = eval(&#x27;True&#x27;.toLowerCase());\n",
       "\n",
       "listObj.on(&quot;updated&quot;, initInteraction);\n",
       "\n",
       "// (Re)initialiuze all grid interaction every time the grid changes.\n",
       "function initInteraction(list) {\n",
       "    initCellClick()\n",
       "    initToolTip()\n",
       "    initKeyboard()\n",
       "    if (supportSelection) initCheckbox()\n",
       "\n",
       "\n",
       "    // Hide pagination if there is only one page.\n",
       "    if (listObj.matchingItems.length &lt;= listObj.page) {\n",
       "        $(&#x27;#mols2grid .m2g-pagination&#x27;).hide()\n",
       "    } else {\n",
       "        $(&#x27;#mols2grid .m2g-pagination&#x27;).show()\n",
       "    }\n",
       "\n",
       "    // Add a bunch of phantom cells.\n",
       "    // These are used as filler to make sure that\n",
       "    // no grid cells need to be resized when there&#x27;s\n",
       "    // not enough results to fill the row.\n",
       "    $(&#x27;#mols2grid .m2g-list&#x27;).append(&#x27;&lt;div class=&quot;m2g-cell m2g-phantom&quot;&gt;&lt;/div&gt;&#x27;.repeat(11));\n",
       "}\n",
       "\n",
       "// Cell click handler.\n",
       "function initCellClick() {\n",
       "    $(&#x27;#mols2grid .m2g-cell&#x27;).off(&#x27;click&#x27;).click(function(e) {\n",
       "        if ($(e.target).hasClass(&#x27;m2g-info&#x27;) || $(e.target).is(&#x27;:checkbox&#x27;)) {\n",
       "            // Info button / Checkbox --&gt; do nothing.\n",
       "        } else if ($(e.target).is(&#x27;div&#x27;) &amp;&amp; $(e.target).hasClass(&#x27;data&#x27;)) {\n",
       "            // Data string --&gt; copy text.\n",
       "            copyOnClick(e.target)\n",
       "        } else if ($(e.target).hasClass(&#x27;m2g-callback&#x27;)) {\n",
       "            // Callback button.\n",
       "            onCallbackButtonClick(e.target)\n",
       "        } else {\n",
       "            // Outside checkbox --&gt; toggle the checkbox.\n",
       "            if (supportSelection) {\n",
       "                var chkbox = $(this).find(&#x27;input:checkbox&#x27;)[0]\n",
       "                chkbox.checked = !chkbox.checked\n",
       "                $(chkbox).trigger(&#x27;change&#x27;)\n",
       "            }\n",
       "        }\n",
       "    })\n",
       "}\n",
       "\n",
       "// Store an element&#x27;s text content in the clipboard.\n",
       "function copyOnClick(target) {\n",
       "    var text = $(target).text()\n",
       "    navigator.clipboard.writeText(text)\n",
       "\n",
       "    // Blink the cell to indicate that the text was copied.\n",
       "    $(target).addClass(&#x27;m2g-copy-blink&#x27;)\n",
       "    setTimeout(function() {\n",
       "        $(target).removeClass(&#x27;m2g-copy-blink&#x27;)\n",
       "    }, 450)\n",
       "}\n",
       "\n",
       "// Keyboard actions.\n",
       "function initKeyboard() {\n",
       "    // Disable scroll when pressing UP/DOWN arrows\n",
       "    $(&#x27;#mols2grid .m2g-cell&#x27;).off(&#x27;keydown&#x27;).keydown(function(e) {\n",
       "        if (e.which == 38 || e.which == 40) {\n",
       "            e.preventDefault()\n",
       "        }\n",
       "    })\n",
       "\n",
       "    $(&#x27;#mols2grid .m2g-cell&#x27;).off(&#x27;keyup&#x27;).keyup(function(e) {\n",
       "        var chkbox = $(this).find(&#x27;input:checkbox&#x27;)[0]\n",
       "        if (e.which == 13) {\n",
       "            // ENTER: toggle\n",
       "            chkbox.checked = !chkbox.checked\n",
       "            $(chkbox).trigger(&#x27;change&#x27;)\n",
       "        } else if (e.which == 27 || e.which == 8) {\n",
       "            // ESC/BACKSPACE: unselect\n",
       "            chkbox.checked = false\n",
       "            $(chkbox).trigger(&#x27;change&#x27;)\n",
       "        } else if (e.which == 37) {\n",
       "            // LEFT\n",
       "            $(this).prev().focus()\n",
       "        } else if (e.which == 39) {\n",
       "            // RIGHT\n",
       "            $(this).next().focus()\n",
       "        } else if (e.which == 38 || e.which == 40) {\n",
       "            var containerWidth = $(this).parent().outerWidth()\n",
       "            var cellWidth = $(this).outerWidth() + parseInt($(this).css(&#x27;marginLeft&#x27;)) * 2\n",
       "            var columns = Math.round(containerWidth / cellWidth)\n",
       "            var index = $(this).index()\n",
       "            if (e.which == 38) {\n",
       "                // UP\n",
       "                var indexAbove = Math.max(index - columns, 0)\n",
       "                $(this).parent().children().eq(indexAbove).focus()\n",
       "            } else if (e.which == 40) {\n",
       "                // DOWN    \n",
       "                var total = $(this).parent().children().length\n",
       "                var indexBelow = Math.min(index + columns, total)\n",
       "                $(this).parent().children().eq(indexBelow).focus()\n",
       "            }\n",
       "        }\n",
       "    })\n",
       "}\n",
       "\n",
       "// Show tooltip when hovering the info icon.\n",
       "function initToolTip() {\n",
       "    $(&#x27;#mols2grid .m2g-info&#x27;).off(&#x27;mouseenter&#x27;).off(&#x27;mouseleave&#x27;).off(&#x27;click&#x27;).mouseenter(function() {\n",
       "        // Show on enter\n",
       "        $(this).closest(&#x27;.m2g-cell&#x27;).find(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover(&#x27;show&#x27;)\n",
       "        $(&#x27;body &gt; .popover&#x27;).click(function(e) {\n",
       "            if ($(e.target).hasClass(&#x27;copy-me&#x27;)) {\n",
       "                copyOnClick(e.target)\n",
       "            } else if ($(e.target).is(&#x27;button&#x27;)) {\n",
       "                \n",
       "            }\n",
       "        })\n",
       "    }).mouseleave(function() {\n",
       "        // Hide on leave, unless sticky.\n",
       "        if (!$(this).closest(&#x27;.m2g-cell&#x27;).hasClass(&#x27;m2g-keep-tooltip&#x27;)) {\n",
       "            $(this).closest(&#x27;.m2g-cell&#x27;).find(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover(&#x27;hide&#x27;)\n",
       "        }\n",
       "    }).click(function() {\n",
       "        // Toggle sticky on click.\n",
       "        $(this).closest(&#x27;.m2g-cell&#x27;).toggleClass(&#x27;m2g-keep-tooltip&#x27;)\n",
       "\n",
       "        // Hide tooltip when sticky was turned off.\n",
       "        if ($(this).closest(&#x27;.m2g-cell&#x27;).hasClass(&#x27;m2g-keep-tooltip&#x27;)) {\n",
       "            $(this).closest(&#x27;.m2g-cell&#x27;).find(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover(&#x27;show&#x27;)\n",
       "        } else if (!$(this).closest(&#x27;.m2g-cell&#x27;).hasClass(&#x27;m2g-keep-tooltip&#x27;)) {\n",
       "            $(this).closest(&#x27;.m2g-cell&#x27;).find(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover(&#x27;hide&#x27;)\n",
       "        }\n",
       "    })\n",
       "}\n",
       "\n",
       "// Update selection on checkbox click.\n",
       "function initCheckbox() {\n",
       "    $(&quot;input:checkbox&quot;).off(&#x27;change&#x27;).change(function() {\n",
       "        var _id = parseInt($(this).closest(&quot;.m2g-cell&quot;).attr(&quot;data-mols2grid-id&quot;));\n",
       "        if (this.checked) {\n",
       "            var _smiles = $($(this).closest(&quot;.m2g-cell&quot;).children(&quot;.data-SMILES&quot;)[0]).text();\n",
       "            add_selection(&quot;default&quot;, [_id], [_smiles]);\n",
       "        } else {\n",
       "            del_selection(&quot;default&quot;, [_id]);\n",
       "        }\n",
       "    });\n",
       "}\n",
       "\n",
       "// Callback button\n",
       "function onCallbackButtonClick(target) {\n",
       "    var data = {}\n",
       "    data[&quot;mols2grid-id&quot;] = parseInt($(target).closest(&quot;.m2g-cell&quot;)\n",
       "                                            .attr(&quot;data-mols2grid-id&quot;));\n",
       "    data[&quot;img&quot;] = $(target).parent().siblings(&quot;.data-img&quot;).eq(0).get(0).innerHTML;\n",
       "    $(target).parent().siblings(&quot;.data&quot;).not(&quot;.data-img&quot;).each(function() {\n",
       "        let name = this.className.split(&quot; &quot;)\n",
       "            .filter(cls =&gt; cls.startsWith(&quot;data-&quot;))[0]\n",
       "            .substring(5);\n",
       "        data[name] = this.innerHTML;\n",
       "    });\n",
       "\n",
       "    \n",
       "    // Call custom js callback.\n",
       "    None\n",
       "    \n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Actions\n",
       " */\n",
       "\n",
       "// Listen to action dropdown.\n",
       "$(&#x27;#mols2grid .m2g-actions select&#x27;).change(function(e) {\n",
       "    var val = e.target.value\n",
       "    switch(val) {\n",
       "        case &#x27;select-all&#x27;:\n",
       "            selectAll()\n",
       "            break\n",
       "        case &#x27;select-matching&#x27;:\n",
       "            selectMatching()\n",
       "            break\n",
       "        case &#x27;unselect-all&#x27;:\n",
       "            unselectAll()\n",
       "            break\n",
       "        case &#x27;invert&#x27;:\n",
       "            invertSelection()\n",
       "            break\n",
       "        case &#x27;copy&#x27;:\n",
       "            copy()\n",
       "            break\n",
       "        case &#x27;save-smiles&#x27;:\n",
       "            saveSmiles()\n",
       "            break\n",
       "        case &#x27;save-csv&#x27;:\n",
       "            saveCSV()\n",
       "            break\n",
       "    }\n",
       "    $(this).val(&#x27;&#x27;) // Reset dropdown\n",
       "})\n",
       "\n",
       "// Check all.\n",
       "function selectAll(e) {\n",
       "    var _id = [];\n",
       "    var _smiles = [];\n",
       "    listObj.items.forEach(function (item) {\n",
       "        if (item.elm) {\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
       "        } else {\n",
       "            item.show()\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
       "            item.hide()\n",
       "        }\n",
       "        _id.push(item.values()[&quot;mols2grid-id&quot;]);\n",
       "        _smiles.push(item.values()[&quot;data-SMILES&quot;]);\n",
       "    });\n",
       "    add_selection(&quot;default&quot;, _id, _smiles);\n",
       "};\n",
       "\n",
       "\n",
       "// Check matching.\n",
       "function selectMatching(e) {\n",
       "    var _id = [];\n",
       "    var _smiles = [];\n",
       "    listObj.matchingItems.forEach(function (item) {\n",
       "        if (item.elm) {\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
       "        } else {\n",
       "            item.show()\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
       "            item.hide()\n",
       "        }\n",
       "        _id.push(item.values()[&quot;mols2grid-id&quot;]);\n",
       "        _smiles.push(item.values()[&quot;data-SMILES&quot;]);\n",
       "    });\n",
       "    add_selection(&quot;default&quot;, _id, _smiles);\n",
       "};\n",
       "\n",
       "// Uncheck all.\n",
       "function unselectAll(e) {\n",
       "    var _id = [];\n",
       "    listObj.items.forEach(function (item) {\n",
       "        if (item.elm) {\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = false;\n",
       "        } else {\n",
       "            item.show()\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = false;\n",
       "            item.hide()\n",
       "        }\n",
       "        _id.push(item.values()[&quot;mols2grid-id&quot;]);\n",
       "    });\n",
       "    del_selection(&quot;default&quot;, _id);\n",
       "};\n",
       "\n",
       "// Invert selection.\n",
       "function invertSelection(e) {\n",
       "    var _id_add = [];\n",
       "    var _id_del = [];\n",
       "    var _smiles = [];\n",
       "    listObj.items.forEach(function (item) {\n",
       "        if (item.elm) {\n",
       "            var chkbox = item.elm.getElementsByTagName(&quot;input&quot;)[0]\n",
       "            chkbox.checked = !chkbox.checked;\n",
       "        } else {\n",
       "            item.show()\n",
       "            var chkbox = item.elm.getElementsByTagName(&quot;input&quot;)[0]\n",
       "            chkbox.checked = !chkbox.checked;\n",
       "            item.hide()\n",
       "        }\n",
       "        if (chkbox.checked) {\n",
       "            _id_add.push(item.values()[&quot;mols2grid-id&quot;]);\n",
       "            _smiles.push(item.values()[&quot;data-SMILES&quot;]);\n",
       "        } else {\n",
       "            _id_del.push(item.values()[&quot;mols2grid-id&quot;]);\n",
       "        }\n",
       "    });\n",
       "    del_selection(&quot;default&quot;, _id_del);\n",
       "    add_selection(&quot;default&quot;, _id_add, _smiles);\n",
       "};\n",
       "\n",
       "// Copy to clipboard.\n",
       "function copy(e) {\n",
       "    // navigator.clipboard.writeText(SELECTION.to_dict());\n",
       "    content = _renderCSV(&#x27;\\t&#x27;)\n",
       "    navigator.clipboard.writeText(content)\n",
       "};\n",
       "\n",
       "// Export smiles.\n",
       "function saveSmiles(e) {\n",
       "    var fileName = &quot;selection.smi&quot;\n",
       "    if (SELECTION.size) {\n",
       "        // Download selected smiles\n",
       "        SELECTION.download_smi(fileName);\n",
       "    } else {\n",
       "        // Download all smiles\n",
       "        SELECTION.download_smi(fileName, listObj.items);\n",
       "    }\n",
       "};\n",
       "\n",
       "// Export CSV.\n",
       "function saveCSV(e) {\n",
       "    content = _renderCSV(&#x27;;&#x27;)\n",
       "    var a = document.createElement(&quot;a&quot;);\n",
       "    var file = new Blob([content], {type: &quot;text/csv&quot;});\n",
       "    a.href = URL.createObjectURL(file);\n",
       "    a.download = &quot;selection.csv&quot;;\n",
       "    a.click();\n",
       "    a.remove();\n",
       "};\n",
       "\n",
       "// Render CSV for export of clipboard.\n",
       "function _renderCSV(sep) {\n",
       "    // Same order as subset + tooltip\n",
       "    var columns = Array.from(listObj.items[0].elm.querySelectorAll(&quot;div.data&quot;))\n",
       "        .map(elm =&gt; elm.classList[1])\n",
       "        .filter(name =&gt; name !== &quot;data-img&quot;);\n",
       "    // Remove &#x27;data-&#x27; and img\n",
       "    var header = columns.map(name =&gt; name.slice(5));\n",
       "    // CSV content\n",
       "    header = [&quot;index&quot;].concat(header).join(sep);\n",
       "    var content = header + &quot;\\n&quot;;\n",
       "    listObj.items.forEach(function (item) {\n",
       "        let data = item.values();\n",
       "        let index = data[&quot;mols2grid-id&quot;];\n",
       "        if (SELECTION.has(index) || SELECTION.size === 0) {\n",
       "            content += index;\n",
       "            columns.forEach((key) =&gt; {\n",
       "                content += sep + data[key];\n",
       "            })\n",
       "            content += &quot;\\n&quot;;\n",
       "        }\n",
       "    });\n",
       "    return content\n",
       "}\n",
       "\n",
       "\n",
       "// generate images for the currently displayed molecules\n",
       "var draw_opts = {&quot;width&quot;: 130, &quot;height&quot;: 90};\n",
       "var json_draw_opts = JSON.stringify(draw_opts);\n",
       "\n",
       "var smarts_matches = {};\n",
       "\n",
       "// Load RDKit\n",
       "window\n",
       ".initRDKitModule()\n",
       ".then(function(RDKit) {\n",
       "    console.log(&#x27;RDKit version: &#x27;, RDKit.version());\n",
       "    window.RDKit = RDKit;\n",
       "    window.RDKitModule = RDKit;\n",
       "\n",
       "    // Searchbar\n",
       "    function SmartsSearch(query, columns) {\n",
       "    var smiles_col = columns[0];\n",
       "    smarts_matches = {};\n",
       "    var query = $(&#x27;#mols2grid .m2g-searchbar&#x27;).val();\n",
       "    var qmol = RDKit.get_qmol(query);\n",
       "    if (qmol.is_valid()) {\n",
       "        listObj.items.forEach(function (item) {\n",
       "            var smiles = item.values()[smiles_col]\n",
       "            var mol = RDKit.get_mol(smiles, &#x27;{&quot;removeHs&quot;: false }&#x27;);\n",
       "            if (mol.is_valid()) {\n",
       "                var results = mol.get_substruct_matches(qmol);\n",
       "                if (results === &quot;\\{\\}&quot;) {\n",
       "                    item.found = false;\n",
       "                } else {\n",
       "                    item.found = true;\n",
       "                    \n",
       "                    results = JSON.parse(results);\n",
       "                    \n",
       "                    var highlights = {&quot;atoms&quot;: [], &quot;bonds&quot;: []};\n",
       "                    results.forEach(function (match) {\n",
       "                        highlights[&quot;atoms&quot;].push(...match.atoms)\n",
       "                        highlights[&quot;bonds&quot;].push(...match.bonds)\n",
       "                    });\n",
       "                    \n",
       "                    var index = item.values()[&quot;mols2grid-id&quot;];\n",
       "                    smarts_matches[index] = highlights;\n",
       "                    \n",
       "                }\n",
       "            } else {\n",
       "                item.found = false;\n",
       "            }\n",
       "            mol.delete();\n",
       "        });\n",
       "    }\n",
       "    qmol.delete();\n",
       "}\n",
       "var search_type = &quot;Text&quot;;\n",
       "// Temporary fix for regex characters being escaped by list.js\n",
       "// This extends String.replace to ignore the regex pattern used by list.js and returns\n",
       "// the string unmodified. Other calls should not be affected, unless they use the exact\n",
       "// same pattern and replacement value.\n",
       "// TODO: remove once the issue is fixed in list.js and released\n",
       "String.prototype.replace = (function(_super) {\n",
       "    return function() {\n",
       "        if (\n",
       "            (arguments[0].toString() === &#x27;/[-[\\\\]{}()*+?.,\\\\\\\\^$|#]/g&#x27;)\n",
       "            &amp;&amp; (arguments[1] === &#x27;\\\\$&amp;&#x27;)\n",
       "        ) {\n",
       "            if (this.length === 0) {\n",
       "                return &#x27;&#x27;\n",
       "            }\n",
       "            return this\n",
       "        }\n",
       "        return _super.apply(this, arguments);\n",
       "    };         \n",
       "})(String.prototype.replace);\n",
       "\n",
       "// Switch search type (Text or SMARTS)\n",
       "$(&#x27;#mols2grid .m2g-search-options .m2g-option&#x27;).click(function() {\n",
       "    search_type = $(this).text();\n",
       "    $(&#x27;#mols2grid .m2g-search-options .m2g-option.sel&#x27;).removeClass(&quot;sel&quot;);\n",
       "    $(this).addClass(&quot;sel&quot;);\n",
       "});\n",
       "\n",
       "// Searchbar update event handler\n",
       "$(&#x27;#mols2grid .m2g-searchbar&#x27;).on(&quot;keyup&quot;, function(e) {\n",
       "    var query = e.target.value;\n",
       "    if (search_type === &quot;Text&quot;) {\n",
       "        smarts_matches = {};\n",
       "        listObj.search(query, [&#x27;data-mols2grid-id&#x27;, &#x27;data-Name&#x27;]);\n",
       "    } else {\n",
       "        listObj.search(query, [&quot;data-SMILES&quot;], SmartsSearch);\n",
       "    }\n",
       "});\n",
       "\n",
       "    \n",
       "    // Generate images for the currently displayed molecules.\n",
       "RDKit.prefer_coordgen(true);\n",
       "function draw_mol(smiles, index, template_mol) {\n",
       "    var mol = RDKit.get_mol(smiles, &#x27;{&quot;removeHs&quot;: false }&#x27;);\n",
       "    var svg = &quot;&quot;;\n",
       "    if (mol.is_valid()) {\n",
       "        var highlights = smarts_matches[index];\n",
       "        if (highlights) {\n",
       "            var details = Object.assign({}, draw_opts, highlights);\n",
       "            details = JSON.stringify(details);\n",
       "            mol.generate_aligned_coords(template_mol, true);\n",
       "        } else {\n",
       "            var details = json_draw_opts;\n",
       "        }\n",
       "        svg = mol.get_svg_with_highlights(details);\n",
       "    }\n",
       "    mol.delete();\n",
       "    if (svg == &quot;&quot;) {\n",
       "        return &#x27;&lt;svg width=&quot;130&quot; height=&quot;90&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot; version=&quot;1.1&quot; viewBox=&quot;0 0 130 90&quot;&gt;&lt;/svg&gt;&#x27;;\n",
       "    }\n",
       "    return svg;\n",
       "}\n",
       "\n",
       "// Update images when the list is updated.\n",
       "listObj.on(&quot;updated&quot;, function (list) {\n",
       "    var query = $(&#x27;#mols2grid .m2g-searchbar&#x27;).val();\n",
       "    var template_mol;\n",
       "    if (query === &quot;&quot;) {\n",
       "        smarts_matches = {};\n",
       "        template_mol = null;\n",
       "    } else {\n",
       "        template_mol = RDKit.get_qmol(query);\n",
       "        template_mol.set_new_coords(true);\n",
       "    }\n",
       "    $(&#x27;#mols2grid .m2g-cell&#x27;).each(function() {\n",
       "        var $t = $(this);\n",
       "        var smiles = $t.children(&quot;.data-SMILES&quot;).first().text();\n",
       "        var index = parseInt(this.getAttribute(&quot;data-mols2grid-id&quot;));\n",
       "        var svg = draw_mol(smiles, index, template_mol);\n",
       "        $t.children(&quot;.data-img&quot;).html(svg);\n",
       "    });\n",
       "    if (template_mol) {\n",
       "        template_mol.delete();\n",
       "    }\n",
       "});\n",
       "    \n",
       "\n",
       "    // Trigger update to activate tooltips, draw images, setup callbacks...\n",
       "    listObj.update();\n",
       "    \n",
       "    // Set iframe height to fit content.\n",
       "    fitIframe(window.frameElement);\n",
       "});\n",
       "        &lt;/script&gt;\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "    &lt;/body&gt;\n",
       "&lt;/html&gt;\n",
       "\">\n",
       "</iframe>"
      ],
      "text/plain": [
       "<IPython.core.display.HTML object>"
      ]
     },
     "execution_count": 12,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mols2grid.display(prod_df,subset=[\"img\",\"Name\"])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "9fe19558",
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
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